71211376 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 5 5 6 7 8 10 11 12 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 22 22 24 24 25 25 25 26 26 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 35 35 35 4 7 8 9 6 11 12 13 20 21 18 19 25 22 28 48 23 30 55 27 34 67 21 23 24 23 27 46 19 20 36 21 37 22 38 39 40 41 26 42 43 44 45 27 47 29 49 50 31 51 52 32 53 54 34 56 57 33 58 59 35 60 61 62 63 64 65 66 1 1 1 2 1 1 1 2 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18 4 19 20 36 3 1 19 5 18 21 37 1 1 20 3 18 22 38 1 1 21 3 16 19 39 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 3.8222 7.1733 5.3122 3.4154 2.7431 6.5855 4.2289 2.9086 4.7357 6.2353 7.7611 7.9823 6.3643 4.5032 3.279 4.5032 5.3692 4.0032 3.6942 5.0032 4.5032 5.591 5.3692 3.6372 2 3.6372 4.5032 3.6411 4.0479 8.7556 3.4601 9.3434 10.3379 3.8668 10.9257 3.3908 3.2558 5.6156 3.9508 5.0338 5.7619 3.1003 1.5851 1.5392 2.4149 5.9062 3.1003 2.407 3.2104 3.1271 4.4786 4.5619 9.3129 8.5847 7.9175 3.0294 2.9461 8.7861 9.5143 10.8952 10.167 4.2975 4.3808 10.4241 11.2901 11.4273 3.5312 -0.7637 -0.5546 1.91 0.1499 2.219 0.2544 -1.6772 -1.1704 -0.3569 3.4977 -1.3636 0.0332 -1.1424 6.4978 -5.9314 3.4977 4.9978 0.9589 1.91 0.9589 2.4977 0.1499 3.9977 3.9977 1.5498 4.9978 5.4978 -2.4862 -3.3998 -1.2591 -4.2088 -2.0681 -1.9636 -5.1223 -2.7726 1.0559 1.4716 1.0559 2.7792 -0.1219 -0.4461 3.6877 2.0106 1.135 1.0891 5.3077 5.3077 -0.806 -2.0402 -2.8329 -3.8458 -3.0531 -0.9873 -0.6631 0.6498 -3.7628 -4.5555 -2.3399 -2.6641 -1.6918 -1.3676 -5.5683 -4.7756 -3.137 -3.2742 -2.4082 -6.4978 8 8 8 8 3 6 6 6 8 8 16 16 17 17 18 19 20 21 24 26 23 24 23 27 4 5 22 16 26 27 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 841 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 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 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3C03000000000000000000000000000120000000200000000000000000000000001E00100820000814E18006030003C007108840215650808000000002000800000800408310020080000F40000F17221200C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,4S,5R)-2-[[butoxy(hydroxy)phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-tetrahydrofuran-3-yl] 4-hydroxybutyl hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,4S,5R)-2-[[butoxy(hydroxy)phosphoryl]oxymethyl]-5-(2,4-dioxo-1-pyrimidinyl)-4-methoxy-3-oxolanyl] 4-hydroxybutyl hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>R</I>,4<I>S</I>,5<I>R</I>)-2-[[butoxy(hydroxy)phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] 4-hydroxybutyl hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,4S,5R)-2-[[butoxy(hydroxy)phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] 4-hydroxybutyl hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,4S,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-[[butoxy(oxidanyl)phosphoryl]oxymethyl]-4-methoxy-oxolan-3-yl] 4-oxidanylbutyl hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,4S,5R)-2-[[butoxy(hydroxy)phosphoryl]oxymethyl]-5-(2,4-diketopyrimidin-1-yl)-4-methoxy-tetrahydrofuran-3-yl] 4-hydroxybutyl hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H32N2O13P2/c1-3-4-10-29-34(24,25)31-12-13-15(33-35(26,27)30-11-6-5-9-21)16(28-2)17(32-13)20-8-7-14(22)19-18(20)23/h7-8,13,15-17,21H,3-6,9-12H2,1-2H3,(H,24,25)(H,26,27)(H,19,22,23)/t13-,15?,16+,17-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QPLSMJGLMUGZRB-NHFRXMKASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 546.13796307 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H32N2O13P2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 546.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCOP(=O)(O)OCC1C(C(C(O1)N2C=CC(=O)NC2=O)OC)OP(=O)(O)OCCCCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCOP(=O)(O)OC[C@@H]1C([C@@H]([C@@H](O1)N2C=CC(=O)NC2=O)OC)OP(=O)(O)OCCCCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 200 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 546.13796307 35 4 3 1 0 0 0 0 1 -1