69121715 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 38 39 15 8 8 8 8 8 8 8 8 8 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 1 1 1 2 2 3 3 4 4 5 6 7 8 9 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 20 20 21 21 21 22 22 5 7 8 10 14 17 15 30 16 31 18 19 38 39 23 14 19 20 14 21 29 19 23 36 15 16 24 17 25 18 26 27 28 22 32 33 34 35 23 37 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 1 1 2 1 1 1 1 1 1 14 2 12 11 15 2 1 15 3 14 16 24 1 1 16 4 15 17 25 1 1 17 2 16 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 38 39 4.755 4.698 2.8012 2.1289 4.755 6.121 4.755 5.755 4.389 3.755 4.389 5.34 5.255 4.389 3.389 3.08 3.889 3.889 5.255 3.523 6.0832 3.523 4.389 2.7766 2.6416 4.4414 3.2784 3.6769 5.4689 2.1846 2 2.986 5.6683 6.5439 6.498 5.7919 2.986 5.2919 6.065 -3.3644 -0.2766 1.4834 -0.5857 -2.3644 1.6744 -4.3644 -3.3644 4.6744 -3.3644 1.6744 0.9834 3.1744 0.6744 0.6744 -0.2766 -0.8644 -1.8644 2.1744 2.1744 0.3143 3.1744 3.6744 0.5774 0.1618 -1.1459 -1.7568 -2.447 1.5899 1.4186 -1.1921 1.8644 -0.1464 -0.1006 0.7751 3.4844 3.4844 -4.6744 -3.9014 8 8 8 8 5 5 5 6 8 8 11 11 13 13 14 15 16 17 20 22 19 20 19 23 12 3 4 18 22 23 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 578 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 00000371E0733C02000000000000000000000000000120000000200000000000000000000000001E00100820000814E18006030003C007108840215650808000000002000800800800418310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(methylamino)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,4R,5S)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-5-(methylamino)-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>,4<I>R</I>,5<I>S</I>)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(methylamino)oxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(methylamino)oxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5S)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-5-(methylamino)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5S)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-5-(methylamino)tetrahydrofuran-2-yl]methyl dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H16N3O9P/c1-11-10(13-3-2-6(14)12-9(13)17)8(16)7(15)5(22-10)4-21-23(18,19)20/h2-3,5,7-8,11,15-16H,4H2,1H3,(H,12,14,17)(H2,18,19,20)/t5-,7-,8-,10+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YHCGEQYVUOWGFR-UZRKRJFESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -6.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.06241609 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H16N3O9P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC1(C(C(C(O1)COP(=O)(O)O)O)O)N2C=CC(=O)NC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN[C@@]1([C@@H]([C@@H]([C@H](O1)COP(=O)(O)O)O)O)N2C=CC(=O)NC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 178 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.06241609 23 4 4 0 0 0 0 0 1 -1