11747043 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 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 9 13 10 13 11 13 12 13 13 13 29 2 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 15 15 16 16 11 12 9 24 10 25 13 27 14 17 11 14 15 14 17 28 10 11 18 12 19 20 13 21 22 23 16 26 17 29 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 2 1 1 1 9 2 11 10 18 2 1 10 3 9 12 19 1 1 11 1 7 9 20 1 1 12 1 10 13 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 4.8224 2.5624 2.6166 5.189 2.7814 4.5134 4.5134 3.6474 3.5134 3.2044 4.5134 4.0134 4.6012 3.6474 5.3794 5.3794 4.5134 3.5134 2.6147 5.4645 3.649 4.0996 5.1028 2.1016 2 5.9164 4.9368 3.1104 5.9164 -1.0894 0.1707 -1.8984 -3.2952 0.8616 3.8616 0.8616 2.3616 -0.1384 -1.0894 -0.1384 -1.6772 -2.4862 1.3616 1.3616 2.3616 2.8616 0.4816 -0.8978 0.1707 -2.1788 -2.8506 -2.1218 -0.2442 -1.8336 1.0516 -3.8616 2.6716 2.6716 8 8 8 8 5 5 6 6 8 8 7 7 8 8 9 10 11 12 15 16 14 15 14 17 2 3 7 13 16 17 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 371 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0733800000000000000000000000000000120000000200000000000000000000000001E00100800000814E18006010003C006008800215650008000000002000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 5-deuterio-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 5-deuterio-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]pyrimidine-2,4-dione IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 5-deuterio-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1-[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(oxidanylmethyl)oxolan-2-yl]-5-deuterio-pyrimidine-2,4-dione IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 5-deuterio-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-quinone InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1/i1D,3+1,4+1,6+1,7+1,8+1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 DRTQHJPVMGBUCF-WDBXUEINSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 250.092587 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C9H12N2O6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 250.170816 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 [2H]C1=CN(C(=O)NC1=O)[13C@H]2[13C@@H]([13C@@H]([13C@H](O2)[13CH2]O)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 119 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 250.092587 17 4 4 0 0 0 0 6 1 3