300414 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 30 16 31 17 10 11 17 27 10 17 18 12 15 20 13 21 14 22 16 23 24 25 26 19 32 33 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 7.7331 8.5991 5.672 4.8059 3.403 3.403 5.135 1.9264 2.3249 6.001 3.732 2 6.001 2 7.1225 7.521 8.2891 9.136 8.9091 1.095 -1.905 -0.905 1.095 2.095 0.595 -0.905 -0.905 -0.905 -0.405 -0.405 -0.905 -0.405 0.595 0.595 1.095 -0.405 -1.905 -2.405 -0.095 -1.215 -1.025 1.215 1.215 1.2027 0.5124 -1.525 -2.215 -0.595 1.715 2.405 -1.7973 -2.4876 -2.9419 -2.715 -1.8681 3 3 3 3 3 11 12 13 14 15 8 2 3 16 4 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 329 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0733800000000000000000000000000000000000000240000000000000000000000001E001C080000083CF18007030802C006000900000010000000000000001600800800009310020080000740001F1602170001F070070000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-1-nitroso-3-[2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]urea IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-1-nitroso-3-[2,4,5-trihydroxy-6-(hydroxymethyl)-3-oxanyl]urea IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-1-nitroso-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-1-nitroso-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-3-[6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]-1-nitroso-urea IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-1-nitroso-3-(2,4,5-trihydroxy-6-methylol-tetrahydropyran-3-yl)urea InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H17N3O7/c1-2-12(11-18)9(17)10-5-7(15)6(14)4(3-13)19-8(5)16/h4-8,13-16H,2-3H2,1H3,(H,10,17) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IXFMPDXUKARPQP-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.10664989 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H17N3O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 152 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.10664989 19 5 0 5 0 0 0 0 1 -1