44257 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 28 29 30 31 32 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 15 10 28 12 30 16 9 13 22 11 14 24 14 17 29 16 17 17 31 32 10 11 18 12 19 20 21 15 23 14 16 25 26 27 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 9 4 10 11 18 1 1 10 1 12 9 19 2 1 12 2 15 10 23 2 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 28 29 30 31 32 4.269 2.5369 7.7494 6.001 6.001 7.761 8.6671 9.5312 5.135 4.269 5.135 3.403 6.8671 6.8671 3.403 7.761 8.6671 5.135 4.8059 4.923 4.5244 6.001 3.403 6.001 4.023 3.403 2.783 3.732 7.7538 2 10.0693 9.5288 -1.6723 -0.6723 -1.7069 -0.6723 1.3277 1.3624 -0.1931 1.3518 -0.1723 -0.6723 0.8277 -0.1723 -0.1723 0.8277 0.8277 -0.707 0.8485 -1.0223 -0.9823 1.4103 0.72 -1.2923 -0.7923 1.9477 0.8277 1.4477 0.8277 -1.9823 1.9823 -0.3623 1.0439 1.9718 8 8 8 8 6 5 5 8 8 6 6 7 7 9 10 12 13 13 14 17 16 17 18 1 2 14 16 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 405 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 6 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C073B000000000000000000000000000000000000000204000000000000000800000001E0010080000083CE18006030002C00200A800055074008000010000000100808800408350020080201440000E10029100403000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (6R)-2-azanyl-6-[(1R,2S)-1,2-bis(oxidanyl)propyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 FNKQXYHWGSIFBK-RPDRRWSUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -1.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 241.117489 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C9H15N5O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 241.2471 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C(C1CNC2=C(N1)C(=O)N=C(N2)N)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C[C@@H]([C@@H]([C@H]1CNC2=C(N1)C(=O)N=C(N2)N)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 132 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 241.117489 17 3 3 0 0 0 0 0 1 17