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

C11H20ClN3O8 — CID 22808139

IUPAC1-(2-chloroethyl)-3-[[(2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-nitrosourea
SMILESCCO[C@@H]1O[C@H](C(O)NC(=O)N(CCCl)N=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H20ClN3O8/c1-2-22-10-7(18)5(16)6(17)8(23-10)9(19)13-11(20)15(14-21)4-3-12/h5-10,16-19H,2-4H2,1H3,(H,13,20)/t5-,6-,7+,8-,9?,10+/m0/s1
InChIKeyPAQIAEWYDYRZNR-KDVPAGTJSA-N
MW357.75 g/mol
LogP-1.92
Rot. Bonds7

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

1-(2-chloroethyl)-3-[[(2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-nitrosourea (PubChem CID 22808139) has the molecular formula C11H20ClN3O8 and a molecular weight of 357.75 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[[(2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-nitrosourea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[[(2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-nitrosourea
PubChem CID22808139
Molecular FormulaC11H20ClN3O8
Molecular Weight357.75 g/mol
Exact Mass357.09
IUPAC Name1-(2-chloroethyl)-3-[[(2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-nitrosourea
SMILESCCO[C@@H]1O[C@H](C(O)NC(=O)N(CCCl)N=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H20ClN3O8/c1-2-22-10-7(18)5(16)6(17)8(23-10)9(19)13-11(20)15(14-21)4-3-12/h5-10,16-19H,2-4H2,1H3,(H,13,20)/t5-,6-,7+,8-,9?,10+/m0/s1
InChIKeyPAQIAEWYDYRZNR-KDVPAGTJSA-N
XLogP-1.92
TPSA161.15 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.75
LogP ≤ 5-1.92
H-Bond Donors ≤ 55
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'}

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Related Compounds

1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]-1-nitrosourea
CID 22808148
3-[[(2S,3S,4S,5R,6S)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-ethyl-1-nitrosourea
CID 22808135
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
1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxy)oxan-2-yl]methyl]-1-nitroso-3-propylurea
CID 18602976
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
3-[(2R)-2-[(2R,3R,4R,5S)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea
CID 54400954
1-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-[(4-methoxyphenyl)methyl]-3-nitrosourea
CID 18602978
1-(2-chloroethyl)-1-nitroso-3-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]urea
CID 124921536
1-(2-chloroethyl)-3-(1-diethoxyphosphorylbutyl)-1-nitrosourea
CID 57119236
1-(2-chloroethyl)-1-nitroso-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 54557297
N-(2-chloroethyl)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-methylpentanamide
CID 13361543
sodium;(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-ethoxyoxolane-3,4-diol;hydride
CID 173327837

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[[(2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-nitrosourea?
The IUPAC name of 1-(2-chloroethyl)-3-[[(2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-nitrosourea (CID 22808139) is 1-(2-chloroethyl)-3-[[(2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-nitrosourea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[[(2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-nitrosourea?
The canonical SMILES for 1-(2-chloroethyl)-3-[[(2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-nitrosourea is CCO[C@@H]1O[C@H](C(O)NC(=O)N(CCCl)N=O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 1-(2-chloroethyl)-3-[[(2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-nitrosourea?
The InChIKey is PAQIAEWYDYRZNR-KDVPAGTJSA-N. The full InChI is InChI=1S/C11H20ClN3O8/c1-2-22-10-7(18)5(16)6(17)8(23-10)9(19)13-11(20)15(14-21)4-3-12/h5-10,16-19H,2-4H2,1H3,(H,13,20)/t5-,6-,7+,8-,9?,10+/m0/s1.
What are the key properties of 1-(2-chloroethyl)-3-[[(2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-nitrosourea?
1-(2-chloroethyl)-3-[[(2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-nitrosourea has a molecular weight of 357.75 g/mol, XLogP of -1.92, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[[(2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-nitrosourea is sourced from PubChem (CID 22808139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).