94312 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 8 8 8 8 8 8 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 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 15 9 12 10 28 11 29 14 31 16 17 9 13 16 16 17 30 10 18 11 19 12 20 14 21 15 22 23 24 25 17 26 27 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 1 7 10 18 1 1 10 2 9 11 19 1 1 11 3 10 12 20 1 1 12 1 11 14 21 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 5.0298 2.4608 3.133 6.3031 5.9529 4.2208 4.2208 5.0868 4.2208 3.4118 3.7208 4.7208 3.3548 5.3086 3.3548 5.0868 4.2208 3.6684 2.9734 3.1085 5.3332 2.7442 3.1428 4.7514 5.4795 3.1428 2.7442 2 3.3852 5.6238 6.6676 -1.1307 -0.8216 -2.8907 -2.7862 0.4571 3.4571 0.4571 1.9571 -0.5429 -1.1307 -2.0817 -2.0817 0.9571 -2.8907 1.9571 0.9571 2.4571 -0.2614 -1.5691 -1.9847 -1.9847 1.0648 0.3745 -3.1625 -3.4867 2.5397 1.8495 -1.2365 -3.4571 2.2671 -3.2878 6 5 5 6 9 10 11 12 7 2 3 14 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 335 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07338000000000000000000000000000001200000002C0000000000000000000000001E00100800000814E18006010003C0060008000110100000000000000000000108000083100A00C0000E40000F1722930000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]hexahydropyrimidine-2,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,3-diazinane-2,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,3-diazinane-2,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-5,6-dihydrouracil InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C9H14N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h4,6-8,12,14-15H,1-3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZPTBLXKRQACLCR-XVFCMESISA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.08518617 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C9H14N2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(C(=O)NC1=O)[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 2021.05.07 119 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.08518617 17 4 4 0 0 0 0 0 1 -1