71008624 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 15 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 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 3 3 4 4 5 6 7 8 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 23 23 24 24 26 26 26 27 27 28 28 29 29 5 7 8 9 19 20 17 36 18 37 21 22 49 50 25 27 51 28 52 29 53 20 22 23 22 25 39 26 47 48 18 19 30 20 31 21 32 33 34 35 24 38 25 40 27 28 29 41 42 43 44 45 46 1 1 1 2 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 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 17 3 18 19 30 1 1 18 4 20 17 31 2 1 19 2 17 21 32 1 1 20 2 14 18 33 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 10.5629 8.7018 6.805 6.1327 9.9751 9.6248 11.1506 11.3719 9.7538 7.8928 1.403 3.135 1.403 7.8928 8.7588 0.5369 7.3928 7.0838 8.3928 7.8928 8.9806 8.7588 7.0268 7.0268 7.8928 1.403 1.903 2.269 0.903 6.7804 6.6454 9.0051 7.3404 8.4233 9.1514 7.0572 5.672 6.4898 9.2957 6.4898 2.3779 2.3779 2.6675 1.8705 0.428 0.428 0 0.5369 11.7673 11.3071 1.713 3.672 1.093 0.809 3.2736 1.5135 3.5826 1.618 4.8614 0 1.3968 0.2212 7.8614 2.1986 3.9307 5.6627 4.8614 6.3614 3.4307 2.3225 3.2736 2.3225 3.8614 1.5135 5.3614 5.3614 6.3614 6.8614 3.9307 3.0647 4.4307 4.7967 2.4195 2.8352 2.4195 4.1428 1.2417 0.9175 0.9471 3.1677 5.0514 6.6714 6.6714 2.6661 3.4632 4.9056 4.9056 5.1952 4.3982 3.7407 2.8107 0.0648 2.0134 1.6617 4.2407 6.1997 8 8 8 8 5 5 6 6 8 8 14 14 15 15 17 18 19 20 23 24 22 23 22 25 3 4 21 14 24 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 571 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 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0733C02000000000000000000000000000120000000200000000000000000000000001E00100820000C9CE18006010003C007108840215650808000000002000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-2-(hydroxymethyl)propane-1,3-diol;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-2-(hydroxymethyl)propane-1,3-diol;[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-2-(hydroxymethyl)propane-1,3-diol;[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-2-(hydroxymethyl)propane-1,3-diol;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-2-(hydroxymethyl)propane-1,3-diol;[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-2-methylol-propane-1,3-diol;[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C9H13N2O9P.C4H11NO3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;5-4(1-6,2-7)3-8/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18);6-8H,1-3,5H2/t4-,6-,7-,8-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YZSZOGCENRUURL-IAIGYFSYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 445.10976021 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H24N3O12P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 445.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O.C(C(CO)(CO)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O.C(C(CO)(CO)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 253 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 445.10976021 29 4 4 0 0 0 0 0 2 -1