70480657 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 8 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 1 1 2 2 3 3 4 4 5 6 7 8 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 19 19 20 20 20 21 21 5 7 8 9 15 16 13 20 14 29 17 18 36 37 22 16 18 19 18 22 34 14 16 23 15 24 17 25 26 27 28 21 30 31 32 33 22 35 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 13 3 14 16 23 3 1 14 4 13 15 24 3 1 15 2 17 14 25 2 1 16 2 13 11 26 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 33 34 35 36 37 7.1733 5.3122 2.7431 3.4154 6.5855 6.2353 7.7611 7.9823 6.3643 4.5032 4.5032 5.3692 3.6942 4.0032 5.0032 4.5032 5.591 5.3692 3.6372 2 3.6372 4.5032 3.2558 3.3908 5.6156 3.9508 5.0338 5.7619 3.6676 3.1003 1.5851 1.5392 2.4149 5.9062 3.1003 8.3777 7.9175 -3.1217 -0.6571 -0.3481 -2.4172 -2.3126 0.9307 -3.9307 -2.5339 -3.7094 3.9307 0.9307 2.4307 -0.6571 -1.6082 -1.6082 -0.0693 -2.4172 1.4307 1.4307 -1.0172 2.4307 2.9307 -1.0955 -1.5112 -1.5112 0.2122 -2.689 -3.0132 -2.9836 1.1207 -0.5565 -1.4321 -1.478 2.7407 2.7407 -3.8659 -1.9173 8 8 8 8 3 3 5 5 8 8 11 11 12 12 13 14 15 16 19 21 18 19 18 22 3 4 17 11 21 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 533 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0733C02000000000000000000000000000120000000200000000000000000000000001E00100820000814E18006030003C007108840215650808000000002000800000800408310020080000F40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,5S)-5-(2,4-dioxo-1-pyrimidinyl)-3-hydroxy-4-methoxy-2-oxolanyl]methyl dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>S</I>,5<I>S</I>)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,5S)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,5S)-5-(2,4-diketopyrimidin-1-yl)-3-hydroxy-4-methoxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H15N2O9P/c1-19-8-7(14)5(4-20-22(16,17)18)21-9(8)12-3-2-6(13)11-10(12)15/h2-3,5,7-9,14H,4H2,1H3,(H,11,13,15)(H2,16,17,18)/t5-,7?,8?,9-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FHMMECZNEPGJSJ-HCWRHZITSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.05151706 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H15N2O9P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1[C@H](O[C@H](C1O)COP(=O)(O)O)N2C=CC(=O)NC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 155 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.05151706 22 4 2 2 0 0 0 0 1 -1