1-(2-chloroethyl)-3-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-nitroso-3-prop-2-enylurea

C13H22ClN3O7 — CID 88754550

IUPAC1-(2-chloroethyl)-3-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-nitroso-3-prop-2-enylurea
SMILESC=CCN(C(=O)N(CCCl)N=O)[C@H]1[C@@H](O)[C@@H](OC)O[C@H](CO)[C@H]1O
InChIInChI=1S/C13H22ClN3O7/c1-3-5-16(13(21)17(15-22)6-4-14)9-10(19)8(7-18)24-12(23-2)11(9)20/h3,8-12,18-20H,1,4-7H2,2H3/t8-,9-,10-,11-,12+/m1/s1
InChIKeySAZFWTFVWMEGHF-OOCWMUITSA-N
MW367.79 g/mol
LogP-0.73
Rot. Bonds8

About 1-(2-chloroethyl)-3-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-nitroso-3-prop-2-enylurea

1-(2-chloroethyl)-3-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-nitroso-3-prop-2-enylurea (PubChem CID 88754550) has the molecular formula C13H22ClN3O7 and a molecular weight of 367.79 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-nitroso-3-prop-2-enylurea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-nitroso-3-prop-2-enylurea
PubChem CID88754550
Molecular FormulaC13H22ClN3O7
Molecular Weight367.79 g/mol
Exact Mass367.11
IUPAC Name1-(2-chloroethyl)-3-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-nitroso-3-prop-2-enylurea
SMILESC=CCN(C(=O)N(CCCl)N=O)[C@H]1[C@@H](O)[C@@H](OC)O[C@H](CO)[C@H]1O
InChIInChI=1S/C13H22ClN3O7/c1-3-5-16(13(21)17(15-22)6-4-14)9-10(19)8(7-18)24-12(23-2)11(9)20/h3,8-12,18-20H,1,4-7H2,2H3/t8-,9-,10-,11-,12+/m1/s1
InChIKeySAZFWTFVWMEGHF-OOCWMUITSA-N
XLogP-0.73
TPSA132.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-nitroso-3-prop-2-enylurea?
The IUPAC name of 1-(2-chloroethyl)-3-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-nitroso-3-prop-2-enylurea (CID 88754550) is 1-(2-chloroethyl)-3-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-nitroso-3-prop-2-enylurea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-nitroso-3-prop-2-enylurea?
The canonical SMILES for 1-(2-chloroethyl)-3-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-nitroso-3-prop-2-enylurea is C=CCN(C(=O)N(CCCl)N=O)[C@H]1[C@@H](O)[C@@H](OC)O[C@H](CO)[C@H]1O.
What is the InChIKey of 1-(2-chloroethyl)-3-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-nitroso-3-prop-2-enylurea?
The InChIKey is SAZFWTFVWMEGHF-OOCWMUITSA-N. The full InChI is InChI=1S/C13H22ClN3O7/c1-3-5-16(13(21)17(15-22)6-4-14)9-10(19)8(7-18)24-12(23-2)11(9)20/h3,8-12,18-20H,1,4-7H2,2H3/t8-,9-,10-,11-,12+/m1/s1.
What are the key properties of 1-(2-chloroethyl)-3-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-nitroso-3-prop-2-enylurea?
1-(2-chloroethyl)-3-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-nitroso-3-prop-2-enylurea has a molecular weight of 367.79 g/mol, XLogP of -0.73, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-nitroso-3-prop-2-enylurea is sourced from PubChem (CID 88754550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).