35370 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 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 8 1 9 -1 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 10 10 10 11 11 12 12 13 13 14 14 15 15 17 17 19 19 19 11 13 14 29 16 18 11 15 16 8 10 16 18 28 9 12 13 20 12 21 22 23 14 24 25 26 17 27 18 19 30 31 32 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 10 6 12 13 20 1 1 11 1 5 12 21 1 1 13 1 10 14 24 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 5.8858 7.1591 6.8089 5.0768 5.0768 3.989 5.9428 2.9945 2 4.5768 5.0768 4.2678 5.5768 6.1646 4.2108 5.9428 4.2108 5.0768 3.3448 3.9645 4.5244 3.9578 3.7014 6.1892 5.6074 6.3355 3.6739 6.4798 7.5236 3.6548 2.8078 3.0348 -1.2153 -2.8709 0.3725 3.3725 0.3725 -2.9754 1.8725 -2.8709 -2.7663 -2.1664 -0.6275 -1.2153 -2.1664 -2.9754 0.8725 0.8725 1.8725 2.3725 2.3725 -2.0694 -0.3461 -0.6784 -1.4675 -2.0694 -3.2472 -3.5714 0.5625 2.1825 -3.3725 2.9094 2.6825 1.8355 8 8 8 8 5 6 6 8 8 5 5 7 7 10 11 13 15 17 15 16 16 18 6 5 14 17 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 484 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073B800000000000000000000000000000120000000200000000000000000000000001E00180800000C3CE18006030003C006008A020156500080000000000000000108004083100200C1000F40000E07220300C0B030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)-2-oxolanyl]-5-methylpyrimidine-2,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2<I>R</I>,4<I>S</I>,5<I>S</I>)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,4S,5S)-4-azido-5-methylol-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HBOMLICNUCNMMY-XLPZGREQSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 267.09675391 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H13N5O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 267.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 93.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 267.09675391 19 3 3 0 0 0 0 0 1 -1