64119 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 12 13 13 13 14 14 14 15 15 15 10 11 26 27 9 11 13 8 12 14 10 11 15 9 12 9 10 16 17 18 19 20 21 22 23 24 25 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 2.269 0.5369 2.6424 2.269 4.0812 1.403 4.0812 3.135 3.135 2.269 1.403 4.6648 2.269 4.3919 0.5369 5.2848 1.649 2.269 2.889 4.9812 4.5845 3.8026 0.8469 0 0.2269 3.1794 2.1055 4.62 1.62 6.9614 1.62 3.4247 3.12 1.8153 3.12 2.12 3.62 2.12 2.62 0.62 4.3752 3.62 2.62 0.62 0 0.62 4.1826 4.9646 4.5679 4.1569 3.93 3.0831 7.2714 7.2714 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 7 7 8 8 9 11 8 12 10 11 9 12 9 10 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 293 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 1 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C073B0000000000000000000000000000001600000002C0000000000000058018000001E0000080000080801960407B0170C1000A8010771740080802D1710A0015001A854408048084048201400880807224000600000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 1,3,7-trimethylpurine-2,6-dione;hydrate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 1,3,7-trimethylpurine-2,6-dione;hydrate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 1,3,7-trimethylpurine-2,6-dione;hydrate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 1,3,7-trimethylpurine-2,6-dione;hydrate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 caffeine;hydrate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C8H10N4O2.H2O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H2 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 LCHGOKZNRDAXEK-UHFFFAOYSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 212.09094 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C8H12N4O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 212.20588 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CN1C=NC2=C1C(=O)N(C(=O)N2C)C.O SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 CN1C=NC2=C1C(=O)N(C(=O)N2C)C.O Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 59.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 212.09094 15 0 0 0 0 0 0 0 2 1