15047 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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 11 12 9 24 10 25 14 27 15 17 15 17 28 16 17 29 10 11 18 12 19 13 20 14 21 15 16 22 23 26 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 13 9 20 2 1 12 1 10 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 4.687 6.2392 4.1111 2.6166 5.6005 9.0646 7.3326 8.1986 5.496 4.5179 5.6005 4.0179 6.4666 3.0233 6.4666 7.3326 8.1986 6.0748 4.908 5.5681 3.7957 3.0666 2.4218 6.1102 3.4945 7.3326 2 7.3326 8.7356 -0.2318 1.8386 2.2909 -0.5067 -1.825 -1.825 -1.825 -0.3251 1.1695 1.3774 0.1749 0.5114 -0.3251 0.4068 -1.325 0.1749 -1.325 0.9473 1.8592 -0.4442 -0.0675 1.0253 0.5568 2.445 2.3557 0.7949 -0.5715 -2.445 -0.0151 8 8 8 8 5 5 6 6 8 8 7 7 8 8 9 10 11 12 13 13 15 17 16 17 2 3 13 14 15 16 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 382 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 5 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 00000371C0733800000000000000000000000000000120000000200000000000000000000000001E00100800000C14E18006010002C0060088020156500080000020000000008108004881141600A1000640000FE7220320C1FAFC26C000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-pyrimidine-2,4-dione IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1H-pyrimidine-2,4-dione IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 5-[(2S,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]uracil InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 PTJWIQPHWPFNBW-GBNDHIKLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -2.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 244.069536 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C9H12N2O6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 244.20138 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)CO)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 128 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 244.069536 17 4 4 0 0 0 0 0 1 9