44556552 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 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 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 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 8 10 13 15 16 18 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 28 28 29 29 31 31 7 9 10 11 9 12 13 14 12 15 16 17 26 27 24 39 25 40 28 30 43 46 47 48 27 29 30 30 32 32 44 45 49 50 51 52 53 54 55 56 57 25 26 33 27 34 28 35 36 37 38 31 41 32 42 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 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 2 1 1 1 24 5 25 26 33 1 1 25 6 24 27 34 1 1 26 4 24 28 35 1 1 27 4 18 25 36 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 4.8909 6.4732 8.0555 3.0298 1.133 0.4608 4.3031 3.9529 5.4787 5.6999 4.0819 7.4677 6.5778 6.3687 8.6433 8.8646 7.2465 2.2208 3.0868 2.2208 11.7969 11.7969 4.63 1.7208 1.4118 2.7208 2.2208 3.3086 1.3548 3.0868 1.3548 2.2208 1.1085 0.9734 3.3332 1.6684 2.7514 3.4795 1.3852 0 0.8179 0.8179 5.6351 1.6839 2.7578 6.0762 9.2599 8.7997 12.3338 11.2599 11.7969 12.3338 11.2599 11.7969 5.1669 4.093 4.63 2.218 1.5135 0.809 4.6826 2.9225 4.9916 3.027 6.2703 1.409 2.8058 1.6302 1.618 0.519 2.508 0 1.3968 0.2212 6.2703 7.7703 9.2703 4.9452 7.8752 12.2003 3.7315 4.6826 3.7315 5.2703 2.9225 6.7703 6.7703 7.7703 8.2703 3.8285 4.2442 3.8285 5.5518 2.6507 2.3265 2.3561 4.5767 6.4603 8.0803 3.4224 9.5803 9.5803 0.1546 0.0648 2.0134 5.2552 5.2552 4.3252 8.1852 8.1852 7.2552 12.5103 12.5103 11.5803 8 8 8 8 5 6 6 6 8 8 18 18 19 19 24 25 26 27 29 31 29 30 30 32 5 6 28 18 31 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 855 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 [[(2R,3S,4S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate;ammonia IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;ammonia 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>S</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 azane;[[(2R,3S,4S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate;ammonia InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C9H16N3O14P3.3H3N/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18;;;/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18);3*1H3/t4-,6-,7+,8-;;;/m1.../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BXQZQGUXCLKSTE-DGKYPTGMSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 534.06416049 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C9H25N6O14P3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 534.25 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)OP(=O)(O)O)O)O.N.N.N 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)OP(=O)(O)O)O)O.N.N.N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 271 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 534.06416049 32 4 4 0 0 0 0 0 4 -1