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

C16H30ClN3O8 — CID 18602976

IUPAC1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxy)oxan-2-yl]methyl]-1-nitroso-3-propylurea
SMILESCCCN(C(=O)N(CCCl)N=O)C(O)[C@H]1O[C@H](OCC(C)C)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H30ClN3O8/c1-4-6-19(16(25)20(18-26)7-5-17)14(24)13-11(22)10(21)12(23)15(28-13)27-8-9(2)3/h9-15,21-24H,4-8H2,1-3H3/t10-,11-,12+,13-,14?,15-/m0/s1
InChIKeyKTTRRTZEDWJAQR-GTKKKQGKSA-N
MW427.88 g/mol
LogP-0.16
Rot. Bonds10

About 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

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 (PubChem CID 18602976) has the molecular formula C16H30ClN3O8 and a molecular weight of 427.88 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]-1-nitroso-3-propylurea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxy)oxan-2-yl]methyl]-1-nitroso-3-propylurea
PubChem CID18602976
Molecular FormulaC16H30ClN3O8
Molecular Weight427.88 g/mol
Exact Mass427.17
IUPAC Name1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methylpropoxy)oxan-2-yl]methyl]-1-nitroso-3-propylurea
SMILESCCCN(C(=O)N(CCCl)N=O)C(O)[C@H]1O[C@H](OCC(C)C)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H30ClN3O8/c1-4-6-19(16(25)20(18-26)7-5-17)14(24)13-11(22)10(21)12(23)15(28-13)27-8-9(2)3/h9-15,21-24H,4-8H2,1-3H3/t10-,11-,12+,13-,14?,15-/m0/s1
InChIKeyKTTRRTZEDWJAQR-GTKKKQGKSA-N
XLogP-0.16
TPSA152.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.88
LogP ≤ 5-0.16
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'}

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Related Compounds

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-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea
CID 18602952
1-(2-chloroethyl)-3-[[(2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]-hydroxymethyl]-1-nitrosourea
CID 22808139
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-butyl-3-(2-chloroethyl)-3-nitroso-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 57306277
1-(2-chloroethyl)-1-nitroso-3-pentyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 54066352
1-(2-chloroethyl)-1-nitroso-3-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]urea
CID 124921536
1-[(3R,4R,5R,6S)-6-butan-2-yloxy-3,4,5-trihydroxyoxan-3-yl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea
CID 18602954
3-[(2R)-2-[(2R,3R,4R,5S)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea
CID 54400954
(3S,4S,6S)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 159586267
(3R,6R)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 58429897

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]-1-nitroso-3-propylurea?
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]-1-nitroso-3-propylurea (CID 18602976) is 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.
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]-1-nitroso-3-propylurea?
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]-1-nitroso-3-propylurea is CCCN(C(=O)N(CCCl)N=O)C(O)[C@H]1O[C@H](OCC(C)C)[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]-1-nitroso-3-propylurea?
The InChIKey is KTTRRTZEDWJAQR-GTKKKQGKSA-N. The full InChI is InChI=1S/C16H30ClN3O8/c1-4-6-19(16(25)20(18-26)7-5-17)14(24)13-11(22)10(21)12(23)15(28-13)27-8-9(2)3/h9-15,21-24H,4-8H2,1-3H3/t10-,11-,12+,13-,14?,15-/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]-1-nitroso-3-propylurea?
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 has a molecular weight of 427.88 g/mol, XLogP of -0.16, 10 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]-1-nitroso-3-propylurea is sourced from PubChem (CID 18602976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).