53462753 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 36 8 8 8 8 8 8 8 7 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 1 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 16 16 18 18 18 19 19 19 14 15 12 28 13 29 15 18 16 33 17 10 11 17 27 10 17 19 12 15 20 13 21 14 22 16 23 24 25 26 30 31 32 34 35 36 1 1 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 1 1 11 8 12 15 20 3 1 12 2 11 13 21 3 1 13 3 12 14 22 3 1 14 1 13 16 23 3 1 15 1 4 11 24 3 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 36 4.269 4.269 2.5369 6.001 2.5369 6.8671 9.4651 6.001 7.7331 8.5991 5.135 4.269 3.403 3.403 5.135 2.5369 6.8671 6.001 7.7331 5.672 4.8059 3.403 3.403 5.135 1.9264 2.3249 6.001 3.732 2 6.621 6.001 5.381 2 7.1131 7.7331 8.3531 1 -2 -1 1 2 0.5 -1 -1 -1 -0.5 -0.5 -1 -0.5 0.5 0.5 1 -0.5 2 -2 -0.19 -1.31 -1.12 1.12 1.12 1.1077 0.4174 -1.62 -2.31 -0.69 2 2.62 2 2.31 -2 -2.62 -2 3 3 3 3 3 11 12 13 14 15 8 2 3 16 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 329 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733800000000000000000000000000000000000000240000000000000000000000001E001C080000083CF18007030802C006000900000010000000000000000600800800009310020080002740001F1602170001F0700F0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy-tetrahydropyran-3-yl]-1-methyl-1-nitroso-urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy-3-oxanyl]-1-methyl-1-nitrosourea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-1-methyl-1-nitrosourea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-1-methyl-1-nitrosourea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[6-(hydroxymethyl)-2-methoxy-4,5-bis(oxidanyl)oxan-3-yl]-1-methyl-1-nitroso-urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4,5-dihydroxy-2-methoxy-6-methylol-tetrahydropyran-3-yl)-1-methyl-1-nitroso-urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H17N3O7/c1-12(11-17)9(16)10-5-7(15)6(14)4(3-13)19-8(5)18-2/h4-8,13-15H,3H2,1-2H3,(H,10,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GCHXDOZUGBLXKB-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.10664989 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H17N3O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C(=O)NC1C(C(C(OC1OC)CO)O)O)N=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C(=O)NC1C(C(C(OC1OC)CO)O)O)N=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 141 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.10664989 19 5 0 5 0 0 0 0 1 -1