3034391 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 36 16 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 2 2 2 2 3 3 4 4 5 5 6 7 8 10 10 10 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 20 21 23 22 6 7 8 9 15 17 14 30 16 31 18 35 36 15 19 20 20 21 19 23 33 22 23 15 16 24 25 17 26 18 27 28 29 21 32 22 34 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 14 4 15 16 24 1 1 15 3 10 14 25 1 1 16 5 14 17 26 1 1 17 3 16 18 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 36 2.866 5.0474 4.4026 6.7485 6.7523 5.3548 4.74 5.999 4.0958 4.6783 4.6783 2.866 2 5.9405 4.9889 5.9422 4.9917 4.6844 3.732 5.2619 3.732 2.866 2 6.4934 5.4266 6.4942 4.3795 4.3035 4.1364 7.3154 7.3182 5.8819 2.866 1.4631 5.1557 6.129 -4.715 3.3034 -0.1498 -1.2416 0.934 2.3518 4.255 3.6108 2.996 -1.9103 -3.5198 -1.715 -3.215 -0.6524 -0.9598 0.3476 0.6582 1.6098 -2.215 -2.715 -3.215 -3.715 -2.215 -0.3719 -1.399 0.0652 0.7563 2.0991 1.3197 -0.9904 0.6808 -2.715 -1.095 -1.905 4.715 4.217 8 8 8 8 8 8 8 8 5 6 5 6 8 8 10 10 11 11 12 12 13 13 14 15 16 17 19 21 19 20 20 21 19 23 22 23 4 10 5 18 21 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 559 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073B802400000000000000000000000000162400000200000000000000040018000001E0410082000081CE1D60605B017CC1710A4410661648080802D1110A001508028540083580240C8001E40000F0002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-thioxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)-2-oxolanyl]methyl dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-3,4-dihydroxy-5-(6-sulfanylidene-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 2021.10.14 [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,4R,5R)-3,4-bis(oxidanyl)-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-thioxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZKRFOXLVOKTUTA-KQYNXXCUSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 364.02425694 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H13N4O7PS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 364.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=NC(=S)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=NC(=S)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 191 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 364.02425694 23 4 4 0 0 0 0 0 1 -1