44135672 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 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 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 2 2 2 2 3 3 4 5 5 6 6 7 8 9 10 10 11 11 12 13 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 22 23 24 24 25 25 25 26 26 26 27 27 28 28 29 30 30 30 31 32 32 33 33 4 9 12 14 7 8 13 15 20 23 19 24 29 26 31 22 27 32 28 61 33 62 63 64 23 55 56 29 57 58 31 59 60 20 21 34 27 35 23 36 37 24 25 38 39 33 40 29 41 42 28 32 43 45 46 30 44 47 31 48 49 50 51 52 53 54 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 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 1 1 1 1 1 19 4 20 21 34 3 1 20 3 19 27 35 3 1 22 7 24 25 38 3 1 23 3 16 21 39 3 1 24 5 22 33 40 3 1 26 6 28 32 43 3 1 28 10 26 30 44 3 1 29 5 17 25 47 3 1 31 6 18 30 50 3 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 8.5795 6.3415 9.2605 8.1728 4.3735 8.3052 5.3904 7.2926 8.9862 10.5265 2.5369 7.666 6.6505 9.493 6.0325 11.0206 5.7584 8.7664 8.7605 8.4515 9.7605 5.1825 10.0696 4.269 5.8517 8.8052 7.5005 9.7833 5.3517 9.8879 8.9743 8.3984 3.403 9.042 8.3545 9.6957 10.367 4.7007 10.508 3.749 6.2665 6.3532 8.186 9.6229 6.8808 7.4142 4.9615 10.0794 10.4943 8.3754 7.9678 7.8844 3.0044 3.8015 11.1495 11.4814 5.394 6.375 9.2272 8.1768 11.1161 2 7.1644 7.257 -1.4715 2.7983 1.7899 -0.5579 5.4867 -4.9736 3.1073 2.4893 -2.385 -3.6464 4.4922 -1.8782 3.7494 -1.0648 1.8472 1.5111 6.6082 -6.6949 0.2511 1.2021 0.2511 4.0855 1.2021 4.4922 4.8286 -4.1076 1.5111 -4.3155 5.6946 -5.31 -5.7168 -3.194 3.9922 -0.3014 1.8145 -0.3655 0.1222 3.6953 0.7637 4.8299 4.3679 5.193 -4.0752 -3.7166 1.4895 0.8972 6.1765 -5.8997 -5.1811 -5.8772 -2.7481 -3.5408 3.5173 3.5173 2.1176 1.0963 7.1098 6.673 -7.1098 -6.8865 -3.838 4.1822 -1.5138 3.8783 3 3 3 3 3 3 3 3 3 19 20 22 23 24 26 28 29 31 4 27 7 16 33 32 10 17 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 750 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733C03000000000000000000000000000122448000000000000000000000000000001E00100820000814E180060000004007100040000000800000000000000000800000010110020080000A4000071000030000B030000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-amino-2-[[[5-amino-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl] (5-amino-3-hydroxy-tetrahydrofuran-2-yl)methyl hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-amino-2-[[[5-amino-2-(hydroxymethyl)-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-3-oxolanyl] (5-amino-3-hydroxy-2-oxolanyl)methyl hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-amino-2-[[[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] (5-amino-3-hydroxyoxolan-2-yl)methyl hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-amino-2-[[[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] (5-amino-3-hydroxyoxolan-2-yl)methyl hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-azanyl-2-[[[5-azanyl-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]oxolan-3-yl] (5-azanyl-3-oxidanyl-oxolan-2-yl)methyl hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-amino-3-[(5-amino-3-hydroxy-tetrahydrofuran-2-yl)methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methyl (5-amino-2-methylol-tetrahydrofuran-3-yl) hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H31N3O13P2/c16-13-1-7(20)11(28-13)5-25-32(21,22)31-9-3-15(18)29-12(9)6-26-33(23,24)30-8-2-14(17)27-10(8)4-19/h7-15,19-20H,1-6,16-18H2,(H,21,22)(H,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AWBASQCACWFTGD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -10.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 523.13321205 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H31N3O13P2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 523.37 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(C(OC1N)COP(=O)(O)OC2CC(OC2COP(=O)(O)OC3CC(OC3CO)N)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(C(OC1N)COP(=O)(O)OC2CC(OC2COP(=O)(O)OC3CC(OC3CO)N)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 258 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 523.13321205 33 9 0 9 0 0 0 0 1 -1