65110 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 37 15 8 8 8 8 8 8 8 8 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 1 1 2 2 3 3 4 4 5 6 7 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 21 5 6 7 8 16 17 14 29 15 30 18 34 35 22 16 19 20 20 21 19 32 33 22 36 37 15 16 23 17 24 25 18 26 27 28 21 31 22 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 14 3 16 15 23 2 1 15 4 14 17 24 1 1 16 2 10 14 25 1 1 17 2 15 18 26 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 37 6.8909 5.0298 2.4608 3.133 6.3031 7.4787 7.6999 6.0819 6.3031 4.2208 3.7208 5.9809 4.9019 3.4118 3.7208 4.2208 4.7208 5.3086 5.0298 3.4118 4.7208 5.3086 3.3148 3.1085 3.6684 5.3332 4.7514 5.4795 2 3.3852 2.8222 6.4416 6.1098 8.0953 8.2663 5.2663 4.2853 -3.5032 -1.0386 -0.7296 -2.7987 -2.6942 -4.3122 -2.9154 -4.091 2.7925 0.5492 2.088 0.828 3.8106 -1.0386 -1.9897 -0.4508 -1.9897 -2.7987 1.137 1.137 2.088 2.897 -0.4262 -1.8927 -0.1693 -1.8927 -3.0705 -3.3947 -1.1444 -3.3651 0.9454 1.2428 0.2215 -4.2474 -3.1676 4.3122 3.8754 8 8 8 8 5 5 6 6 8 10 10 11 11 14 15 16 17 19 19 20 20 21 3 4 10 18 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 475 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073BC02000000000000000000000000000162400000000000000000000000018000001E0010082000081CE1960605B0174C1710A8410771748080802D1710A0015001A8544083580A40C8201E40800F0002D30060F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,4R,5R)-5-(5-amino-4-carbamoyl-imidazol-1-yl)-3,4-dihydroxy-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)-5-(5-amino-4-carbamoyl-1-imidazolyl)-3,4-dihydroxy-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>)-5-(5-amino-4-carbamoylimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,4R,5R)-5-(5-amino-4-carbamoylimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,4R,5R)-5-(4-aminocarbonyl-5-azanyl-imidazol-1-yl)-3,4-bis(oxidanyl)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)-5-(5-amino-4-carbamoyl-imidazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NOTGFIUVDGNKRI-UUOKFMHZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 338.06275045 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H15N4O8P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 338.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 203 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 338.06275045 22 4 4 0 0 0 0 0 1 -1