3-[(2R)-2-[(2R,3R,4R,5S)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea

C10H19N3O7 — CID 54400954

IUPAC3-[(2R)-2-[(2R,3R,4R,5S)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea
SMILESCCO[C@H]1O[C@H]([C@H](O)CNC(=O)N(C)N=O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H19N3O7/c1-3-19-9-7(16)6(15)8(20-9)5(14)4-11-10(17)13(2)12-18/h5-9,14-16H,3-4H2,1-2H3,(H,11,17)/t5-,6-,7-,8-,9+/m1/s1
InChIKeyVNJQWZGZMSPQDY-OKNNCHMLSA-N
MW293.28 g/mol
LogP-1.85
Rot. Bonds6

About 3-[(2R)-2-[(2R,3R,4R,5S)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea

3-[(2R)-2-[(2R,3R,4R,5S)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea (PubChem CID 54400954) has the molecular formula C10H19N3O7 and a molecular weight of 293.28 g/mol. Its IUPAC name is 3-[(2R)-2-[(2R,3R,4R,5S)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea.

Molecular Properties

Compound Name3-[(2R)-2-[(2R,3R,4R,5S)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea
PubChem CID54400954
Molecular FormulaC10H19N3O7
Molecular Weight293.28 g/mol
Exact Mass293.12
IUPAC Name3-[(2R)-2-[(2R,3R,4R,5S)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea
SMILESCCO[C@H]1O[C@H]([C@H](O)CNC(=O)N(C)N=O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H19N3O7/c1-3-19-9-7(16)6(15)8(20-9)5(14)4-11-10(17)13(2)12-18/h5-9,14-16H,3-4H2,1-2H3,(H,11,17)/t5-,6-,7-,8-,9+/m1/s1
InChIKeyVNJQWZGZMSPQDY-OKNNCHMLSA-N
XLogP-1.85
TPSA140.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 5-1.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 3-[(2R)-2-[(2R,3R,4R,5S)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea?
The IUPAC name of 3-[(2R)-2-[(2R,3R,4R,5S)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea (CID 54400954) is 3-[(2R)-2-[(2R,3R,4R,5S)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea.
What is the SMILES notation for 3-[(2R)-2-[(2R,3R,4R,5S)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea?
The canonical SMILES for 3-[(2R)-2-[(2R,3R,4R,5S)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea is CCO[C@H]1O[C@H]([C@H](O)CNC(=O)N(C)N=O)[C@H](O)[C@H]1O.
What is the InChIKey of 3-[(2R)-2-[(2R,3R,4R,5S)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea?
The InChIKey is VNJQWZGZMSPQDY-OKNNCHMLSA-N. The full InChI is InChI=1S/C10H19N3O7/c1-3-19-9-7(16)6(15)8(20-9)5(14)4-11-10(17)13(2)12-18/h5-9,14-16H,3-4H2,1-2H3,(H,11,17)/t5-,6-,7-,8-,9+/m1/s1.
What are the key properties of 3-[(2R)-2-[(2R,3R,4R,5S)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea?
3-[(2R)-2-[(2R,3R,4R,5S)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea has a molecular weight of 293.28 g/mol, XLogP of -1.85, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[(2R,3R,4R,5S)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea is sourced from PubChem (CID 54400954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).