68384854 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 7 7 7 7 7 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 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 13 14 11 25 12 26 15 27 17 13 16 17 16 18 17 18 16 28 29 18 30 31 12 13 19 14 20 21 15 22 23 24 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 2 12 13 19 3 1 12 3 11 14 20 3 1 13 1 6 11 21 1 1 14 1 12 15 22 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 3.46 6.0291 5.3568 3.5879 6.001 4.269 3.403 5.135 2.5369 4.269 5.078 4.769 4.269 3.769 3.1812 3.403 5.135 4.269 5.175 5.3814 4.8214 3.1566 2.6672 2.7505 6.4898 5.1046 3.2235 2 2.5369 4.8059 3.732 0.8613 0.5523 2.6214 3.5349 -0.7265 -0.7265 -2.2265 -2.2265 -0.7265 -3.7265 0.8613 1.8123 0.2735 1.8123 2.6214 -1.2265 -1.2265 -2.7265 0.2489 1.7154 -0.008 1.7154 2.9681 2.1754 0.9671 3.1878 4.0365 -1.0365 -0.1065 -4.0365 -4.0365 8 8 8 8 8 8 3 3 6 6 6 6 7 7 8 8 11 12 13 14 16 17 16 18 17 18 2 3 6 15 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 424 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371C073B800000000000000000000000000000120000000200000000000000000000000001E00100800000814E180060100034006002800000034000000010000000100000800008310020088000E4000070702130000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,6-diamino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,6-diamino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,3,5-triazin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,6-diamino-1-[(2<I>R</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,6-diamino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,6-bis(azanyl)-1-[(2R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,3,5-triazin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,6-diamino-1-[(2R,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-s-triazin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C8H13N5O5/c9-6-11-7(10)13(8(17)12-6)5-4(16)3(15)2(1-14)18-5/h2-5,14-16H,1H2,(H4,9,10,11,12,17)/t2-,3?,4?,5-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HHBIDXKTBPRKSK-OGJMQGSBSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.09166853 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C8H13N5O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C(C1C(C(C(O1)N2C(=NC(=NC2=O)N)N)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C([C@@H]1C(C([C@@H](O1)N2C(=NC(=NC2=O)N)N)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 167 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.09166853 18 4 2 2 0 0 0 0 1 -1