3081042 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 17 8 8 8 8 8 8 7 7 7 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 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 18 18 20 21 21 21 13 14 11 28 12 29 15 31 17 20 13 16 17 17 19 19 20 33 12 13 22 14 23 24 15 25 26 27 18 30 19 32 21 34 35 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 11 3 12 13 22 1 1 12 4 11 14 23 1 1 13 2 8 11 24 1 1 14 2 12 15 25 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 2.4888 5.0298 2.4608 3.133 6.3031 5.9529 2.4888 4.2208 5.0868 4.2208 3.4118 3.7208 4.2208 4.7208 5.3086 3.3548 5.0868 3.3548 4.2208 3.3548 3.3548 3.3148 3.1085 3.6684 5.3332 4.7514 5.4795 2 3.3852 2.8179 6.6676 2.8179 4.7578 3.9654 3.5668 4.4571 -2.1307 -1.8216 -3.8907 -3.7862 -0.5429 2.4571 -0.5429 0.9571 2.4571 -2.1307 -3.0817 -1.5429 -3.0817 -3.8907 -0.0429 -0.0429 0.9571 1.4571 2.9571 3.9571 -1.5183 -2.9847 -1.2614 -2.9847 -4.1625 -4.4867 -2.2365 -4.4571 -0.3529 -4.2878 1.2671 2.7671 3.8495 4.5397 8 8 8 8 6 5 6 6 8 8 8 8 9 9 11 12 13 14 16 18 16 17 17 19 3 4 8 15 18 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 496 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0733800040000000000000000000000000120000000200000000000000000000000001E02100800000817E18046010003C00600A80023767400800001000200090000180010C310020088004E4000071602930000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-4-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-2-oxo-4-pyrimidinyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-<I>N</I>-[1-[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloranyl-N-[1-[(2R,3S,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanylidene-pyrimidin-4-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-2-keto-pyrimidin-4-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H14ClN3O6/c12-3-7(17)13-6-1-2-15(11(20)14-6)10-9(19)8(18)5(4-16)21-10/h1-2,5,8-10,16,18-19H,3-4H2,(H,13,14,17,20)/t5-,8-,9+,10-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WEJWVQRPBCYTRE-STRWAFKBSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.0571129 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H14ClN3O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.70 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CN(C(=O)N=C1NC(=O)CCl)C2C(C(C(O2)CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CN(C(=O)N=C1NC(=O)CCl)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 132 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.0571129 21 4 4 0 0 0 0 0 1 -1