33656 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 68 69 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 6 6 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 2 2 2 2 3 3 4 4 5 6 7 7 8 9 11 12 13 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 22 23 23 23 24 24 25 25 25 26 27 27 27 28 28 29 29 29 30 31 31 32 32 33 34 35 36 36 38 38 41 41 41 42 5 6 9 10 8 12 13 14 24 26 27 30 23 32 28 58 31 60 37 68 69 40 26 33 34 30 36 37 34 35 33 42 37 40 61 39 42 39 66 67 24 25 43 31 44 26 45 46 47 28 32 48 29 49 30 50 51 52 53 54 55 56 35 57 39 38 59 40 41 62 63 64 65 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 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 2 2 1 1 1 1 1 1 1 23 5 25 24 43 2 1 24 3 23 31 44 1 1 26 3 16 25 47 1 1 27 4 28 32 48 1 1 28 7 29 27 49 2 1 30 4 17 29 52 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 68 69 5.3548 8.4752 5.9405 7.3826 4.6844 6.0252 5.2692 7.6651 4.6128 6.0968 9.1266 9.2852 9.0615 7.8888 11.7049 4.6783 8.7694 4.6783 2.866 10.4158 2 2.866 4.9917 5.9422 4.4026 4.9889 6.3882 6.182 7.0489 7.7909 6.7523 5.7178 3.732 5.2619 3.732 9.0801 9.4372 10.0586 2.866 10.7264 10.3692 2 5.4309 6.4942 3.9425 3.9411 5.4266 6.6094 6.1506 7.5104 6.6854 7.9524 7.0999 6.307 5.337 5.1699 5.8819 5.2054 8.666 4.0228 10.8298 10.9586 10.5618 9.7799 1.4631 2.3291 3.403 9.8512 8.8084 0.9106 -0.3292 -2.0936 3.2399 0.1686 1.6526 4.733 -0.9156 1.581 0.2402 2.6642 0.2572 -1.1392 0.4809 4.9776 -3.3515 4.359 -4.961 -3.1562 3.8209 -4.6562 -6.1562 -0.783 -1.0936 -1.591 -2.401 3.3462 4.3247 4.8232 4.1528 -0.5072 2.6042 -3.6562 -4.1562 -4.6562 5.3095 3.6147 5.5157 -5.1562 4.7714 6.4662 -3.6562 -0.3453 -1.376 -1.1753 -2.005 -2.8402 2.767 4.9439 5.2373 5.3254 4.7514 0.0062 -0.0758 3.0934 2.3141 -4.1562 5.3497 5.771 1.3905 3.3594 6.2736 7.0556 6.6589 -3.3462 -6.4662 -6.4662 0.0041 -1.7052 8 8 8 8 8 8 8 8 8 8 8 8 6 5 5 6 5 6 8 8 8 8 16 16 17 17 18 18 19 19 20 20 21 21 23 24 26 27 28 30 33 35 36 38 33 34 36 37 34 35 33 42 37 40 39 42 5 31 16 32 7 17 35 39 38 40 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1180 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BBC030000000000000000000000000001624480002C400000000000005801F800001E00100820000C1CE1970607F0BFCC1710A8430777748080802D1110A001502128545081580240C9401E44080F0722C300E0B030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)-3-oxolanyl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methyl hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>R</I>,3<I>S</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2<I>R</I>,3<I>S</I>,5<I>R</I>)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,5R)-5-adenin-9-yl-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] [(2R,3S,5R)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H27N7O13P2/c1-9-4-26(20(30)25-19(9)29)14-2-10(28)12(38-14)5-37-42(34,35)40-11-3-15(39-13(11)6-36-41(31,32)33)27-8-24-16-17(21)22-7-23-18(16)27/h4,7-8,10-15,28H,2-3,5-6H2,1H3,(H,34,35)(H2,21,22,23)(H,25,29,30)(H2,31,32,33)/t10-,11-,12+,13+,14+,15+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YRITVODHCMDVSY-BBZRCZKMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 635.11420794 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H27N7O13P2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 635.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)O)N4C=NC5=C(N=CN=C54)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O)N4C=NC5=C(N=CN=C54)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 280 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 635.11420794 42 6 6 0 0 0 0 0 1 -1