44250593 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 15 15 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 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 9 -1 12 -1 17 1 18 1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 7 11 14 14 14 15 15 16 16 16 17 17 17 17 18 18 18 18 19 19 19 20 20 21 21 22 23 23 24 24 26 26 6 8 9 10 8 11 12 13 21 22 19 34 20 35 23 25 40 22 24 25 25 27 27 38 39 41 42 43 44 45 46 47 48 20 21 28 22 29 23 30 31 32 33 26 36 27 37 1 1 1 2 1 1 1 2 1 1 1 1 1 1 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 2 1 1 1 19 4 20 21 28 1 1 20 5 19 22 29 1 1 21 3 19 23 30 1 1 22 3 14 20 31 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 7.9648 9.5471 6.1037 4.2069 3.5346 7.377 7.0268 8.5526 8.7738 7.1558 10.5416 9.6516 9.4426 5.2947 6.1607 5.2947 0.5369 6.99 4.7947 4.4857 5.7947 5.2947 6.3825 4.4287 6.1607 4.4287 5.2947 4.1823 4.3887 6.4071 4.7423 5.8252 6.5534 4.4591 3.0739 3.8917 3.8917 4.7578 5.8316 10.906 1.0739 0 0.2269 0.8469 7.5269 6.453 6.68 7.3 1.699 0.9945 4.1636 2.4035 4.4726 2.508 5.7514 0.89 2.2868 1.1112 1.099 0 1.989 5.7514 7.2514 8.7514 6.0676 11.5983 3.2125 4.1636 3.2125 4.7514 2.4035 6.2514 6.2514 7.2514 7.7514 3.3095 4.7759 3.3095 5.0328 2.1317 1.8075 1.8371 4.0577 5.9414 7.5614 9.0614 9.0614 0.5975 6.3776 5.7576 6.6046 5.5307 11.9083 11.2883 12.1352 11.0614 8 8 8 8 5 6 6 6 8 8 14 14 15 15 19 20 21 22 24 26 24 25 25 27 4 5 23 14 26 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 680 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073BC03000000000000000000000000000120000000200000000000000000000000001E00100820000814E18006010003400710A840226674808000010002000800001800108310020080000E4000071602130000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diammonium;[[(2R,3S,4S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diammonium;[[(2R,3S,4S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-oxidophosphoryl] hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diazanium;[[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diazanium;[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diazanium;[[(2R,3S,4S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diammonium;[[(2R,3S,4S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C9H15N3O11P2.2H3N/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18;;/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18);2*1H3/t4-,6-,7+,8-;;/m1../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FFYXPLYVJUOWRD-WAJQJQIOSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.07128050 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C9H21N5O11P2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)[O-])O)O.[NH4+].[NH4+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)[O-])O)O.[NH4+].[NH4+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 229 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.07128050 27 4 4 0 0 0 0 0 3 -1