9859754 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 8 8 8 8 8 8 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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 10 10 10 11 11 12 12 12 13 13 14 15 15 17 17 17 13 14 11 27 14 28 15 29 16 9 10 16 24 9 16 17 11 14 18 12 19 13 20 21 15 22 23 25 26 30 31 32 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 10 7 14 11 18 2 1 11 2 12 10 19 2 1 13 1 12 15 22 1 1 14 1 3 10 23 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 4.269 4.269 6.001 2.5369 5.135 7.7331 6.001 6.8671 6.8671 5.135 4.269 3.403 3.403 5.135 2.5369 6.001 7.7331 5.672 4.8059 2.7924 3.1909 3.403 5.135 6.538 1.9264 2.3249 3.732 6.001 2 8.0431 8.27 7.4231 1.845 -1.155 1.845 2.845 -1.655 -3.155 -0.155 -1.655 -2.655 0.345 -0.155 0.345 1.345 1.345 1.845 -1.155 -1.155 0.655 -0.465 0.4527 -0.2376 1.965 1.965 0.155 1.9527 1.2624 -1.465 2.465 3.155 -1.6919 -0.845 -0.6181 6 5 5 3 10 11 13 14 7 2 15 3 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 288 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0733800000000000000000000000000000000000000240000000000000000000000001E001C080000083CF18007030802C006000900000010000000000000000600800800009310020080000740001D1602170001F070070000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(3R,4S,6S)-2,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]-1-methyl-1-nitroso-urea IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(3R,4S,6S)-2,4-dihydroxy-6-(hydroxymethyl)-3-oxanyl]-1-methyl-1-nitrosourea IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(3<I>R</I>,4<I>S</I>,6<I>S</I>)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-1-methyl-1-nitrosourea IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(3R,4S,6S)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-1-methyl-1-nitrosourea IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(3R,4S,6S)-6-(hydroxymethyl)-2,4-bis(oxidanyl)oxan-3-yl]-1-methyl-1-nitroso-urea IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(3R,4S,6S)-2,4-dihydroxy-6-methylol-tetrahydropyran-3-yl]-1-methyl-1-nitroso-urea InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H15N3O6/c1-11(10-16)8(15)9-6-5(13)2-4(3-12)17-7(6)14/h4-7,12-14H,2-3H2,1H3,(H,9,15)/t4-,5-,6+,7?/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LYARVJOAHMPQNS-VNEOENNNSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 249.09608521 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H15N3O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 249.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C(=O)NC1C(CC(OC1O)CO)O)N=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C(=O)N[C@@H]1[C@H](C[C@H](OC1O)CO)O)N=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 132 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 249.09608521 17 4 3 1 0 0 0 0 1 -1