1-(2-chloroethyl)-1-nitroso-3-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]urea

C9H16ClN3O8 — CID 90855700

IUPAC1-(2-chloroethyl)-1-nitroso-3-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]urea
SMILESO=NN(CCCl)C(=O)N[C@]1(O)[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H16ClN3O8/c10-1-2-13(12-20)8(18)11-9(19)6(16)5(15)4(3-14)21-7(9)17/h4-7,14-17,19H,1-3H2,(H,11,18)/t4-,5-,6+,7+,9-/m1/s1
InChIKeyFHMFWWOYUUUSRX-CRYJZLASSA-N
MW329.69 g/mol
LogP-2.96
Rot. Bonds5

About 1-(2-chloroethyl)-1-nitroso-3-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]urea

1-(2-chloroethyl)-1-nitroso-3-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]urea (PubChem CID 90855700) has the molecular formula C9H16ClN3O8 and a molecular weight of 329.69 g/mol. Its IUPAC name is 1-(2-chloroethyl)-1-nitroso-3-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-1-nitroso-3-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]urea
PubChem CID90855700
Molecular FormulaC9H16ClN3O8
Molecular Weight329.69 g/mol
Exact Mass329.06
IUPAC Name1-(2-chloroethyl)-1-nitroso-3-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]urea
SMILESO=NN(CCCl)C(=O)N[C@]1(O)[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H16ClN3O8/c10-1-2-13(12-20)8(18)11-9(19)6(16)5(15)4(3-14)21-7(9)17/h4-7,14-17,19H,1-3H2,(H,11,18)/t4-,5-,6+,7+,9-/m1/s1
InChIKeyFHMFWWOYUUUSRX-CRYJZLASSA-N
XLogP-2.96
TPSA172.15 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.69
LogP ≤ 5-2.96
H-Bond Donors ≤ 56
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)-1-nitroso-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 54557297
N-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 56606853
N-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 18659288
N-[(2R,3R,4R,5S,6R)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 54008187
(3S,4R,5R,6S)-6-(hydroxymethyl)-3-(methylamino)oxane-2,3,4,5-tetrol
CID 176884296
1-butyl-1-nitroso-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
CID 88790242
1-(2-chloroethyl)-3-ethyl-1-nitroso-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 13092720
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
(2R,3R,4S,5S,6R)-3-fluoro-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 118961526
1-(2-chloroethyl)-1-nitroso-3-pentyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 54066352
N-[(3R,4S,5R,6R)-6-[[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,5-tetrahydroxyoxan-3-yl]acetamide
CID 54228502
1-(2-chloroethyl)-1-nitroso-3-pentyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 57203557

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-1-nitroso-3-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]urea?
The IUPAC name of 1-(2-chloroethyl)-1-nitroso-3-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]urea (CID 90855700) is 1-(2-chloroethyl)-1-nitroso-3-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-1-nitroso-3-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]urea?
The canonical SMILES for 1-(2-chloroethyl)-1-nitroso-3-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]urea is O=NN(CCCl)C(=O)N[C@]1(O)[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-(2-chloroethyl)-1-nitroso-3-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]urea?
The InChIKey is FHMFWWOYUUUSRX-CRYJZLASSA-N. The full InChI is InChI=1S/C9H16ClN3O8/c10-1-2-13(12-20)8(18)11-9(19)6(16)5(15)4(3-14)21-7(9)17/h4-7,14-17,19H,1-3H2,(H,11,18)/t4-,5-,6+,7+,9-/m1/s1.
What are the key properties of 1-(2-chloroethyl)-1-nitroso-3-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]urea?
1-(2-chloroethyl)-1-nitroso-3-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]urea has a molecular weight of 329.69 g/mol, XLogP of -2.96, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-1-nitroso-3-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]urea is sourced from PubChem (CID 90855700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).