91531 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 33 34 35 15 8 8 8 8 8 8 8 7 7 7 7 6 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 3 4 5 6 7 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 20 22 4 5 6 8 13 16 14 30 17 34 35 21 13 18 19 18 22 32 19 20 21 22 15 23 15 16 24 25 26 17 27 28 29 20 31 21 33 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 13 2 9 15 23 1 1 14 3 15 16 24 1 1 16 2 14 17 27 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 28 29 30 31 32 33 34 35 5.0474 4.4026 6.7523 5.3548 4.74 5.999 2.866 4.0958 4.6783 2.866 4.6783 2 4.9889 5.9422 5.9405 4.9917 4.6844 3.732 5.2619 3.732 2.866 2 5.4266 6.4942 6.0684 6.5572 4.3795 4.3035 4.1364 7.3182 5.8819 2.866 1.4631 5.1557 6.459 3.3034 -0.1498 0.934 2.3518 4.255 3.6108 -4.715 2.996 -1.9103 -1.715 -3.5198 -3.215 -0.9598 0.3476 -0.6524 0.6582 1.6098 -2.215 -2.715 -3.215 -3.715 -2.215 -1.399 0.0652 -1.2591 -0.5887 0.7563 2.0991 1.3197 0.6808 -2.715 -1.095 -1.905 4.715 3.1951 8 8 8 8 8 8 8 8 6 5 6 8 8 9 9 10 10 11 11 12 12 13 14 16 18 20 18 19 18 22 19 20 21 22 9 3 17 20 21 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 525 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B802000000000000000000000000000162400000200000000000000040018000001E0010082000081CE1960605B017CC1710A8410771748080802D1710A0015081A8544081580A40C8201E40800F0002C30060B030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-3-hydroxy-5-(6-oxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-3-hydroxy-5-(6-oxo-3H-purin-9-yl)-2-oxolanyl]methyl dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>R</I>,3<I>S</I>,5<I>R</I>)-3-hydroxy-5-(6-oxo-3<I>H</I>-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-3-hydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-3-oxidanyl-5-(6-oxidanylidene-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-3-hydroxy-5-(6-keto-3H-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PHNGFPPXDJJADG-RRKCRQDMSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.05218576 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H13N4O7P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C(OC1N2C=NC3=C2NC=NC3=O)COP(=O)(O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC3=O)COP(=O)(O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 156 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.05218576 22 3 3 0 0 0 0 0 1 -1