451706 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 17 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 2 2 3 3 4 4 5 5 6 7 8 9 9 9 10 10 10 12 12 12 13 13 14 14 15 15 16 16 17 19 19 19 20 20 20 12 29 13 30 15 31 16 32 17 18 11 14 18 27 11 18 19 13 14 21 15 22 17 23 16 24 25 26 28 20 33 34 35 36 1 1 1 1 1 1 1 1 1 2 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 12 2 13 14 21 1 1 13 3 12 15 22 1 1 14 9 17 12 23 2 1 15 4 13 16 24 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 32 33 34 35 36 12.0632 6.001 5.135 4.269 2.5369 7.7331 8.5991 10.3312 7.7331 9.4651 9.4651 6.001 5.135 6.8671 4.269 3.403 6.8671 8.5991 10.3312 11.1972 6.538 5.672 7.404 4.8059 3.8015 3.0044 7.7331 6.3301 5.4641 4.5981 3.732 2 10.7297 9.9326 10.7987 11.5957 0.25 -1.25 1.25 -1.25 -0.25 1.75 1.25 -1.75 -0.25 -0.25 -1.25 -0.25 0.25 0.25 -0.25 0.25 1.25 0.25 0.25 -0.25 -0.56 0.56 0.56 -0.56 0.7249 0.7249 -0.87 1.56 -1.56 1.56 -1.56 0.06 0.7249 0.7249 -0.7249 -0.7249 5 5 6 6 12 13 14 15 2 3 9 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 333 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 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733800040000000000000000000000000000000000000000000000000000000000001E021C080000083FE18046010002C002000900081090000000000000001600818800008310160080204440001F3602110001FA5C034000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-chloroethyl)-3-[(1R,2R,3S,4R)-1-formyl-2,3,4,5-tetrahydroxy-pentyl]-1-nitroso-urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-chloroethyl)-1-nitroso-3-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-chloroethyl)-1-nitroso-3-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-chloroethyl)-1-nitroso-3-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-chloroethyl)-1-nitroso-3-[(2R,3R,4S,5R)-3,4,5,6-tetrakis(oxidanyl)-1-oxidanylidene-hexan-2-yl]urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-chloroethyl)-3-[(1R,2R,3S,4R)-1-formyl-2,3,4,5-tetrahydroxy-pentyl]-1-nitroso-urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H16ClN3O7/c10-1-2-13(12-20)9(19)11-5(3-14)7(17)8(18)6(16)4-15/h3,5-8,15-18H,1-2,4H2,(H,11,19)/t5-,6+,7+,8+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MKQWTWSXVILIKJ-LXGUWJNJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 313.0676776 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H16ClN3O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 313.69 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CCl)N(C(=O)NC(C=O)C(C(C(CO)O)O)O)N=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CCl)N(C(=O)N[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O)N=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 160 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 313.0676776 20 4 4 0 0 0 0 0 1 4