3-[(2R)-2-[(2R,3R,4R)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-methoxyethyl]-1-methyl-1-nitrosourea

C14H27N3O7 — CID 22816411

IUPAC3-[(2R)-2-[(2R,3R,4R)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-methoxyethyl]-1-methyl-1-nitrosourea
SMILESCCCO[C@H]1[C@@H]([C@@H](CNC(=O)N(C)N=O)OC)OC(OCC)[C@@H]1O
InChIInChI=1S/C14H27N3O7/c1-5-7-23-12-10(18)13(22-6-2)24-11(12)9(21-4)8-15-14(19)17(3)16-20/h9-13,18H,5-8H2,1-4H3,(H,15,19)/t9-,10-,11-,12-,13?/m1/s1
InChIKeyWLDOCTAYHOKVIC-JVASRFHESA-N
MW349.38 g/mol
LogP0.24
Rot. Bonds10

About 3-[(2R)-2-[(2R,3R,4R)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-methoxyethyl]-1-methyl-1-nitrosourea

3-[(2R)-2-[(2R,3R,4R)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-methoxyethyl]-1-methyl-1-nitrosourea (PubChem CID 22816411) has the molecular formula C14H27N3O7 and a molecular weight of 349.38 g/mol. Its IUPAC name is 3-[(2R)-2-[(2R,3R,4R)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-methoxyethyl]-1-methyl-1-nitrosourea.

Molecular Properties

Compound Name3-[(2R)-2-[(2R,3R,4R)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-methoxyethyl]-1-methyl-1-nitrosourea
PubChem CID22816411
Molecular FormulaC14H27N3O7
Molecular Weight349.38 g/mol
Exact Mass349.18
IUPAC Name3-[(2R)-2-[(2R,3R,4R)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-methoxyethyl]-1-methyl-1-nitrosourea
SMILESCCCO[C@H]1[C@@H]([C@@H](CNC(=O)N(C)N=O)OC)OC(OCC)[C@@H]1O
InChIInChI=1S/C14H27N3O7/c1-5-7-23-12-10(18)13(22-6-2)24-11(12)9(21-4)8-15-14(19)17(3)16-20/h9-13,18H,5-8H2,1-4H3,(H,15,19)/t9-,10-,11-,12-,13?/m1/s1
InChIKeyWLDOCTAYHOKVIC-JVASRFHESA-N
XLogP0.24
TPSA118.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 50.24
H-Bond Donors ≤ 52
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)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-methoxyethyl]-1-methyl-1-nitrosourea?
The IUPAC name of 3-[(2R)-2-[(2R,3R,4R)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-methoxyethyl]-1-methyl-1-nitrosourea (CID 22816411) is 3-[(2R)-2-[(2R,3R,4R)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-methoxyethyl]-1-methyl-1-nitrosourea.
What is the SMILES notation for 3-[(2R)-2-[(2R,3R,4R)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-methoxyethyl]-1-methyl-1-nitrosourea?
The canonical SMILES for 3-[(2R)-2-[(2R,3R,4R)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-methoxyethyl]-1-methyl-1-nitrosourea is CCCO[C@H]1[C@@H]([C@@H](CNC(=O)N(C)N=O)OC)OC(OCC)[C@@H]1O.
What is the InChIKey of 3-[(2R)-2-[(2R,3R,4R)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-methoxyethyl]-1-methyl-1-nitrosourea?
The InChIKey is WLDOCTAYHOKVIC-JVASRFHESA-N. The full InChI is InChI=1S/C14H27N3O7/c1-5-7-23-12-10(18)13(22-6-2)24-11(12)9(21-4)8-15-14(19)17(3)16-20/h9-13,18H,5-8H2,1-4H3,(H,15,19)/t9-,10-,11-,12-,13?/m1/s1.
What are the key properties of 3-[(2R)-2-[(2R,3R,4R)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-methoxyethyl]-1-methyl-1-nitrosourea?
3-[(2R)-2-[(2R,3R,4R)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-methoxyethyl]-1-methyl-1-nitrosourea has a molecular weight of 349.38 g/mol, XLogP of 0.24, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[(2R,3R,4R)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-methoxyethyl]-1-methyl-1-nitrosourea is sourced from PubChem (CID 22816411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).