1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea

C17H32ClN3O8 — CID 18602952

IUPAC1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea
SMILESCCCCO[C@H]1O[C@H](C(O)N(CC(C)C)C(=O)N(CCCl)N=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H32ClN3O8/c1-4-5-8-28-16-13(24)11(22)12(23)14(29-16)15(25)20(9-10(2)3)17(26)21(19-27)7-6-18/h10-16,22-25H,4-9H2,1-3H3/t11-,12-,13+,14-,15?,16-/m0/s1
InChIKeyJFQKGDUWZBBZDL-SOIIWHHFSA-N
MW441.91 g/mol
LogP0.23
Rot. Bonds11

About 1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea

1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea (PubChem CID 18602952) has the molecular formula C17H32ClN3O8 and a molecular weight of 441.91 g/mol. Its IUPAC name is 1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea.

Molecular Properties

Compound Name1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea
PubChem CID18602952
Molecular FormulaC17H32ClN3O8
Molecular Weight441.91 g/mol
Exact Mass441.19
IUPAC Name1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea
SMILESCCCCO[C@H]1O[C@H](C(O)N(CC(C)C)C(=O)N(CCCl)N=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H32ClN3O8/c1-4-5-8-28-16-13(24)11(22)12(23)14(29-16)15(25)20(9-10(2)3)17(26)21(19-27)7-6-18/h10-16,22-25H,4-9H2,1-3H3/t11-,12-,13+,14-,15?,16-/m0/s1
InChIKeyJFQKGDUWZBBZDL-SOIIWHHFSA-N
XLogP0.23
TPSA152.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.91
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea with MolForge

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Related Compounds

Ranimustine
CID 71741
1-(2-Chloroethyl)-1-nitroso-3-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]urea
CID 321132
TA 077
CID 125824
1-(2-Chloroethyl)-3-(2-methylpropyl)-1-nitroso-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 20378110
1-(2-Chloroethyl)-3-(2-methylpropyl)-1-nitroso-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxan-2-yl]urea
CID 44358842
1-(2-Chloroethyl)-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxan-2-yl]-3-(2-methoxypropyl)-1-nitrosourea
CID 44359005
1-(2-Chloroethyl)-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxan-2-yl]-3-(2-ethoxyethyl)-1-nitrosourea
CID 44359007
1-(2-Chloroethyl)-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxan-2-yl]-3-(2-methoxyethyl)-1-nitrosourea
CID 44359008
N-(2-Chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitrosourea
CID 76074794
N-(2-Chloroethyl)-N'-(4-O--D-glucopyranosyl--D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitrosourea
CID 6917758
1-(2-chloroethyl)-1-nitroso-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]urea
CID 9840374
1-(2-chloroethyl)-3-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-1-nitrosourea
CID 10005173

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea?
The IUPAC name of 1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea (CID 18602952) is 1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea.
What is the SMILES notation for 1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea?
The canonical SMILES for 1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea is CCCCO[C@H]1O[C@H](C(O)N(CC(C)C)C(=O)N(CCCl)N=O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea?
The InChIKey is JFQKGDUWZBBZDL-SOIIWHHFSA-N. The full InChI is InChI=1S/C17H32ClN3O8/c1-4-5-8-28-16-13(24)11(22)12(23)14(29-16)15(25)20(9-10(2)3)17(26)21(19-27)7-6-18/h10-16,22-25H,4-9H2,1-3H3/t11-,12-,13+,14-,15?,16-/m0/s1.
What are the key properties of 1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea?
1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea has a molecular weight of 441.91 g/mol, XLogP of 0.23, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea is sourced from PubChem (CID 18602952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).