22795084 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 8 8 8 8 8 8 8 7 7 7 7 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 2 2 3 3 4 4 5 6 7 8 8 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 18 19 19 20 21 21 21 23 23 23 14 15 12 18 13 30 16 20 17 18 20 9 15 17 19 17 22 22 38 39 13 14 24 15 25 16 26 27 28 29 21 22 31 23 32 33 34 35 36 37 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 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 12 2 13 14 24 1 1 13 3 12 15 25 1 1 14 1 12 16 26 1 1 15 1 8 13 27 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 5.0298 3.133 2.4608 6.3031 2.4888 4.5343 6.4842 4.2208 5.0868 3.3548 4.2208 3.7208 3.4118 4.7208 4.2208 5.3086 3.3548 3.5398 5.0868 6.8909 2.952 4.2208 7.8854 3.1085 2.9734 5.3332 3.6684 4.7514 5.4795 2 5.6238 2.4504 2.5876 3.4536 7.9502 8.502 7.8206 4.7578 3.6839 -0.7076 -2.4676 -0.3986 -2.3631 0.8802 -3.4857 -4.0857 0.8802 1.3802 2.3802 3.8802 -1.6586 -0.7076 -1.6586 -0.1198 -2.4676 1.3802 -3.3812 2.3802 -3.1721 -4.1902 2.8802 -3.0676 -1.5616 -1.146 -1.5616 0.1617 -2.7394 -3.0636 -0.8134 2.6902 -3.8258 -4.6918 -4.5546 -3.6842 -3.0028 -2.451 4.1902 4.1902 8 8 8 8 8 5 6 6 6 8 8 8 9 10 10 12 13 14 15 19 9 17 19 17 22 2 3 16 8 22 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 576 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371E073B800000000000000000000000000000120000000200000000000000000000000001E00180800000814E18006030802400600280012B13C001000010000001600001800008310020080000E4000071E02130000F0300A0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4S,5R)-3-acetoxy-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-hydroxy-tetrahydrofuran-2-yl]methyl acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [(2R,3S,4S,5R)-3-acetyloxy-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-hydroxy-2-oxolanyl]methyl ester 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>)-3-acetyloxy-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-hydroxyoxolan-2-yl]methyl acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4S,5R)-3-acetyloxy-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-hydroxyoxolan-2-yl]methyl acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4S,5R)-3-acetyloxy-5-(5-azanyl-3-oxidanylidene-1,2,4-triazin-2-yl)-4-oxidanyl-oxolan-2-yl]methyl ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [(2R,3S,4S,5R)-3-acetoxy-5-(5-amino-3-keto-1,2,4-triazin-2-yl)-4-hydroxy-tetrahydrofuran-2-yl]methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H16N4O7/c1-5(17)21-4-7-10(22-6(2)18)9(19)11(23-7)16-12(20)15-8(13)3-14-16/h3,7,9-11,19H,4H2,1-2H3,(H2,13,15,20)/t7-,9+,10-,11-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YDDKSDBEOIRVOM-APHKKCJPSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.10189886 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H16N4O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OCC1C(C(C(O1)N2C(=O)N=C(C=N2)N)O)OC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C(=O)N=C(C=N2)N)O)OC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 153 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.10189886 23 4 4 0 0 0 0 0 1 -1