95789-13-2 ((1,3,7-trimethylpurine-2,6-dione)

CAS号:
95789-13-2
英文名称:
1,3,7-trimethylpurine-2,6-dione
分子式:
C8H10N4O2
分子量:
194.19060087204

1,3,7-trimethylpurine-2,6-dione(95789-13-2)名称与标识符

名称

英文别名:
1,3,7-trimethylpurine-2,6-dione;1 3 7-trimetilksantina;CAFFEINE COMPONENT OF DHC PLUS;Caffeine [USP:BAN:JAN];SCHEMBL5671;C8H10N4O2;SPECTRUM1500155;BIM-0050216.0001;Q60235;CAFFEINE COMPONENT OF MIGERGOT;1l7x;SYNALGOS-DC-A COMPONENT CAFFEINE;114303-55-8;Alert Aid;SDCCGSBI-0050216.P005;CAFFEINE (USP-RS);EU-0100228;NoDoz Alertness AidMaximum Strength;SK 65 Compound;Tox21_300010;Caffeine, anhydrous;BRD-K02404261-001-07-6;Methyltheobromine;CAFFEINE COMPONENT OF ANOQUAN;Respia (TN);Cafipel;CAFFEINE COMPONENT OF FIORICET;LP00228;CAFFEINE [ORANGE BOOK];NCGC00015208-29;ANHYDROUS CAFFEINE [JAN];HMS2091O11;Caffedrine;Theobromine Me;Caffeine, certified reference material, TraceCERT(R);Bayer Select Headache Pain (Salt/Mix);MEDIGESIC PLUS COMPONENT CAFFEINE;Theophylline Me;Spectrum_001301;Caffeine, anhydrous, tested according to Ph.Eur.;Caffeine tablet, film-coated;1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione;Kofein;ACon1_000085;1,7-Trimethyl-2,6-dioxopurine;Anhydrous caffeine (TN);NCGC00260913-01;Caffeine, meets USP testing specifications, anhydrous;Caffeine 200 mg Tablets;PDSP2_001219;CAFFEINE [WHO-DD];NCI-C02733;Caffeine Tablets, 200 mg;Phensal;NCGC00015208-03;Spectrum4_001782;Tox21_500228;SR-01000075187-1;FIORICET COMPONENT CAFFEINE;KBioGR_002325;Lopac-C-0750;HMS3715D13;Vivarin;1,3,7-trimethyl-1,3,7-trihydropurine-2,6-dione;NCGC00090699-07;Coffeine;DiurexUltimate;1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione #;95789-13-2;58-08-2;Cafeina;Caffeine, Sigma Reference Standard, vial of 250 mg;Conrx Alert;1H-Purine-2, 3,7-dihydro-1,3,7-trimethyl-;DIMENHYDRINATE IMPURITY C;CAFFEINE COMPONENT OF ORPHENGESIC;2a3b;F3371-0262;CAFERGOT COMPONENT CAFFEINE;Coffein [German];Allertness Aid;NoDoz Alertness Aid;CAFFEINE [FHFI];3,7-dihydro-1,3,7-trimethyl-1H-purine (9CI);NoDoz Caplets and Chewable Tablets;Caffeine, SAJ special grade, >=98.5%;Caffeine (natural);NCGC00015208-12;1,3,7-Trimethyl-2,6-dioxopurine;5-26-13-00558 (Beilstein);STK177283;Lopac0_000228;SR-01000075187-8;HB2846;MolMap_000054;KBio1_000730;Pharmakon1600-01500155;7-methyl Theophylline;CAFFEINE [HSDB];NCGC00015208-04;Miudol;Caffeine melting point standard, United States Pharmacopeia (USP) Reference Standard;Propoxyphene Compound 65 (Salt/Mix);Eldiatric C;BIDD:ER0554;C 0750;NCGC00090699-05;EINECS 200-362-1;Caffeine 100 microg/mL in Methanol;CAFFEINE(3-METHYL-13C);bmse000206;CAFFEINE [USP-RS];InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H;CAFFEINE (IARC);CAFFEINE COMPONENT OF TRIAD;NSC 5036;NCGC00015208-18;KBio3_001141;Quick-Pep;INVAGESIC COMPONENT CAFFEINE;NCGC00090699-06;ANOQUAN COMPONENT CAFFEINE;NCGC00015208-27;MIGERGOT COMPONENT CAFFEINE;Alertness Aid;DIMENHYDRINATE IMPURITY C [EP IMPURITY];NSC-755917;Bio1_000473;BDBM10849;Diurex Water Pills;CAFFEINE [MART.];WIGRAINE COMPONENT CAFFEINE;KBio2_006917;1l5q;caffeine;1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-;Caffein;NCGC00015208-07;Probes2_000128;TNP00310;Caffeine, British Pharmacopoeia (BP) Reference Standard;357 Super Magnum;AwakeMaximum Strength;Theophylline, 7-methyl;CAFFEINE COMPONENT OF FIORINAL;CAFFEINE ANHYDROUS;PENTOXIFYLLINE IMPURITY F [EP IMPURITY];ESGIC COMPONENT CAFFEINE;Caffine;CAFFEINE [USP MONOGRAPH];UNII-3G6A5W338E;3g6m;MEGxp0_001350;CU-01000012617-3;ORPHENGESIC FORTE COMPONENT CAFFEINE;NCGC00168808-01;Hycomine;Bio1_000962;Jet Alert Double Strength;CAFFEINE COMPONENT OF LANORINAL;HMS502E12;Caffeine, powder, ReagentPlus(R);CAFFEINE ANHYDROUS [WHO-IP];Methyltheophylline;BSPBio_001921;Nix Nap;trimetilksantina;NCGC00015208-17;Melting point standard 235-237C, analytical standard;GTPL407;PDSP2_001000;SMR000326667;DTXSID0020232;CAS-58-08-2;SK-65 Compound;L000155;Refresh'n;HSDB 36;PDSP1_001235;C2042;AKOS000121334;Alert-pep;IDI1_000730;Topcare Stay Awake;NCGC00254057-01;BIDD:GT0632;DB-023002;3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion (coffein);Diurex Water PillsXPL;Awake;FIORINAL COMPONENT CAFFEINE;careone stay awake;MLS001066409;caffeine (1,3,7-trimethylxanthine);1,3,7-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine;DiurexUltra;829 - Tea quality parameters;Xanthine, 1,3,7-trimethyl;1-methyltheobromine;Coffein;CAFFEINE (II);SDCCGMLS-0064595.P001;CAFFEINUM [HPUS];BRD-K02404261-001-03-5;component of A.S.A. Compound (Salt/Mix);1,3,7-Trimethylxantine;CAFFEINE [FCC];DHCplus;Caffeine, European Pharmacopoeia (EP) Reference Standard;5-26-13-00558 (Beilstein Handbook Reference);1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione;Kafeina;HMS3372J18;CAFFEINE [WHO-IP];CAFFEINE (USP MONOGRAPH);CAFFEINE COMPONENT OF WIGRAINE;DivK1c_000730;Nodaca;CAFFEINE COMPONENT OF SYNALGOS-DC-A;Coffeinum;Stay AwakeMaximum Strength;3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione;CCG-38825;Propoxyphene Compound 65;Caffeine (USP);EXCEDRIN COMPONENT CAFFEINE;THEOPHYLLINE IMPURITY A (EP IMPURITY);SDCCGMLS-0064595.P002;MLS001055341;CAFFEINE COMPONENT OF INVAGESIC FORTE;NCIOpen2_008255;Bio1_001451;Methylxanthine theophylline;NS00000273;Spectrum5_000423;Anhydrous caffeine;Koffein;Caffeine melting point standard;KBioSS_001781;CAFFEINE [II];DIMENHYDRINATE IMPURITY C (EP IMPURITY);Kofein [Czech];NCGC00090699-04;Methyltheobromide;1 3 7-Trimethylxanthine;Carolina Cannabis Uplifting Chewables;NCGC00090699-03;CAFFEINE COMPONENT OF FEMCET;HMS2232M13;CAFFEINE COMPONENT OF CAFERGOT;EC 200-362-1;SYNALGOS-DC COMPONENT CAFFEINE;D00528;DARVON COMPOUND COMPONENT CAFFEINE;Monohydrate Caffeine;SBI-0050216.P004;07E4FB58-FD79-4175-8E3D-05BF96954522;Anhydrous caffeine (JP17);ORPHENGESIC COMPONENT CAFFEINE;NCGC00015208-15;PDSP1_001016;Caffeine Melting Point Standard, Pharmaceutical Secondary Standard; Certified Reference Material;Mateina;BRD-K02404261-001-02-7;CAFFEINE COMPONENT OF MEDIGESIC PLUS;CAFFEINE [VANDF];Stim;Tirend;caffenium;CAFFEINE COMPONENT OF NORGESIC;NCGC00090699-09;USEPA/OPP Pesticide Code: 000660;Uplift Chewable;DB00201;AS-15340;NSC5036;MLS001056714;7-Methyltheophylline;teina;Sohmed Alertness Aid;NCGC00015208-11;LANORINAL COMPONENT CAFFEINE;FEMCET COMPONENT CAFFEINE;FEMA No. 2224;CAFFEINE [EP MONOGRAPH];C07481;BIDD:PXR0172;CAFFEINE [MI];Topcare Stay AwakeMaximum Strength;CAFFEINE (MART.);Caffeine, purum, anhydrous, >=99.0% (HPLC);COFFEINUM [WHO-IP LATIN];CAFFEINE (EP MONOGRAPH);NSC755917;Caffeine, 1mg/ml in methanol;Anhydrous caffeine (JP15);Organex;BRN 0017705;Caffeina;Caffeine, anhydrous, 99%, FCC, FG;1,3,7-Trimethylxanthine;No-Doz;A.S.A. and Codeine Compound;CAFFEINE COMPONENT OF INVAGESIC;Probes1_000150;NoSnooze;Cafecon;Anacin;HMS3435F10;SPBio_001222;CAFFEINE COMPONENT OF EXCEDRIN;1-methyl-Theobromine;Tox21_201685;SR-01000075187;cafeine;KBio2_004349;NCGC00015208-06;CHEMBL113;Mettler-Toledo Calibration substance ME 18872, Caffeine, analytical standard, for the calibration of the thermosystem 900, traceable to primary standards (LGC);1,3,7-trimethyl-3,7-dihydropurine-2,6-dione;Cafamil;AI3-20154;DTXCID40232;PENTOXIFYLLINE IMPURITY F (EP IMPURITY);KBio2_001781;Koffein [German];1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione;THEOPHYLLINE IMPURITY A [EP IMPURITY];Tri-Aqua;Stay Awake;Sprayable Energy;MFCD00005758;DHC PLUS COMPONENT CAFFEINE;TREZIX COMPONENT CAFFEINE;component of Dilone (Salt/Mix);Caffeine, United States Pharmacopeia (USP) Reference Standard;1gfz;Caffeine 200mg;Caffeine 1.0 mg/ml in Methanol;Xanthine,3,7-trimethyl;CCRIS 1314;Cafergot (Salt/Mix);Guaranine;1,7-Trimethylxanthine;Durvitan;NINDS_000730;INVAGESIC FORTE COMPONENT CAFFEINE;NCGC00015208-20;Caffeine, BioXtra;Dexitac;SR-01000075187-4;Caffeine 10 microg/mL in Methanol;Caffeine1508;Z104507896;Caffeine for system suitability, European Pharmacopoeia (EP) Reference Standard;CHEBI:27732;Respia;3,3,7-trimethyl-1H-purine-2,6-dione;NCGC00090699-01;Jet Alert Regular Strength;Caffeine, synthetic;CFF;TRIAD COMPONENT CAFFEINE;Caffeine (USP:BAN:JAN);Thein;HMS3260N17;component of Percodan (Salt/Mix);Synalgos;NCGC00015208-16;P-A-C Analgesic Tablets;metilteobromina;NCGC00090699-02;NCGC00015208-13;NCGC00015208-02;Spectrum2_001261;CAFFEINE COMPONENT OF SYNALGOS-DC;3,7-dihydro-1,3,7-trimethyl-1H-purine;3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion;3G6A5W338E;CAFFEINE COMPONENT OF ORPHENGESIC FORTE;AB00051930-09;NCGC00015208-14;Caffeine, Pharmaceutical Secondary Standard; Certified Reference Material;Theine;CS-M0795;NCGC00015208-05;NCGC00259234-01;Spectrum3_000321;NCGC00168808-02;EN300-21663;NoSnoozeCircle K;NCGC00015208-01;HMS1920I09;NCGC00090699-08;NCGC00015208-08;component of P-A-C Compound (Salt/Mix);THEOPHYLLINE MONOHYDRATE IMPURITY A [EP IMPURITY];Anacin Maximum Strength;Caffeine [BAN:JAN];Valumeds Maximum Strength Stay Awake;NSC-5036;AB00051930_10;Theobromine, 1-methyl-;Monomethyl derivative of Theophylline;Caffeinum;NORGESIC COMPONENT CAFFEINE;Alertness Aid Stay Awake;CAFFEINE COMPONENT OF ESGIC;WLN: T56 BN DN FNVNVJ B1 F1 H1;CAFFEINE COMPONENT OF DARVON COMPOUND;CAFFEINE [IARC];NCGC00015208-10;Caffeina [Italian];SR-01000075187-7;AC-12774;526 - Nutritional Analysis of Energy Drinks;

标识符

InChIKey:
RYYVLZVUVIJVGH-UHFFFAOYSA-N
Inchi:
1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
SMILES:
O=C1C2=C(N=CN2C)N(C)C(N1C)=O

1,3,7-trimethylpurine-2,6-dione(95789-13-2)物化性质

实验特性

  • LogP : log Kow = -0.07
  • 蒸气压 : 0.00000001 [mmHg]

计算特性

  • 精确分子量 : 194.08037557g/mol
  • 氢键供体数量 : 0
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 0
  • 同位素质量 : 194.08037557g/mol
  • 重原子数量 : 14
  • 复杂度 : 293
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : -0.1
  • 拓扑分子极性表面积 : 58.4Ų

1,3,7-trimethylpurine-2,6-dione(95789-13-2)相关文献