1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxy)oxan-2-yl]methyl]-3-methyl-1-nitrosourea

C14H26ClN3O8 — CID 18602967

IUPAC1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxy)oxan-2-yl]methyl]-3-methyl-1-nitrosourea
SMILESCC(C)CO[C@H]1O[C@H](C(O)N(C)C(=O)N(CCCl)N=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H26ClN3O8/c1-7(2)6-25-13-10(21)8(19)9(20)11(26-13)12(22)17(3)14(23)18(16-24)5-4-15/h7-13,19-22H,4-6H2,1-3H3/t8-,9-,10+,11-,12?,13-/m0/s1
InChIKeyCZXYBBLIIIPHEE-SJWJYTFFSA-N
MW399.83 g/mol
LogP-0.94
Rot. Bonds8

About 1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxy)oxan-2-yl]methyl]-3-methyl-1-nitrosourea

1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxy)oxan-2-yl]methyl]-3-methyl-1-nitrosourea (PubChem CID 18602967) has the molecular formula C14H26ClN3O8 and a molecular weight of 399.83 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxy)oxan-2-yl]methyl]-3-methyl-1-nitrosourea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxy)oxan-2-yl]methyl]-3-methyl-1-nitrosourea
PubChem CID18602967
Molecular FormulaC14H26ClN3O8
Molecular Weight399.83 g/mol
Exact Mass399.14
IUPAC Name1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxy)oxan-2-yl]methyl]-3-methyl-1-nitrosourea
SMILESCC(C)CO[C@H]1O[C@H](C(O)N(C)C(=O)N(CCCl)N=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H26ClN3O8/c1-7(2)6-25-13-10(21)8(19)9(20)11(26-13)12(22)17(3)14(23)18(16-24)5-4-15/h7-13,19-22H,4-6H2,1-3H3/t8-,9-,10+,11-,12?,13-/m0/s1
InChIKeyCZXYBBLIIIPHEE-SJWJYTFFSA-N
XLogP-0.94
TPSA152.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxy)oxan-2-yl]methyl]-3-methyl-1-nitrosourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxy)oxan-2-yl]methyl]-3-methyl-1-nitrosourea?
The IUPAC name of 1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxy)oxan-2-yl]methyl]-3-methyl-1-nitrosourea (CID 18602967) is 1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxy)oxan-2-yl]methyl]-3-methyl-1-nitrosourea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxy)oxan-2-yl]methyl]-3-methyl-1-nitrosourea?
The canonical SMILES for 1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxy)oxan-2-yl]methyl]-3-methyl-1-nitrosourea is CC(C)CO[C@H]1O[C@H](C(O)N(C)C(=O)N(CCCl)N=O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxy)oxan-2-yl]methyl]-3-methyl-1-nitrosourea?
The InChIKey is CZXYBBLIIIPHEE-SJWJYTFFSA-N. The full InChI is InChI=1S/C14H26ClN3O8/c1-7(2)6-25-13-10(21)8(19)9(20)11(26-13)12(22)17(3)14(23)18(16-24)5-4-15/h7-13,19-22H,4-6H2,1-3H3/t8-,9-,10+,11-,12?,13-/m0/s1.
What are the key properties of 1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxy)oxan-2-yl]methyl]-3-methyl-1-nitrosourea?
1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxy)oxan-2-yl]methyl]-3-methyl-1-nitrosourea has a molecular weight of 399.83 g/mol, XLogP of -0.94, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxy)oxan-2-yl]methyl]-3-methyl-1-nitrosourea is sourced from PubChem (CID 18602967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).