4-amino-1-[(1R)-1-[(2S,3S)-4-diethoxyphosphoryl-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]pyrimidin-2-one

C14H26N3O8P — CID 90671491

IUPAC4-amino-1-[(1R)-1-[(2S,3S)-4-diethoxyphosphoryl-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]pyrimidin-2-one
SMILESCCOP(=O)(C[C@@H](O)[C@H](CO)O[C@H](CO)n1ccc(N)nc1=O)OCC
InChIInChI=1S/C14H26N3O8P/c1-3-23-26(22,24-4-2)9-10(20)11(7-18)25-13(8-19)17-6-5-12(15)16-14(17)21/h5-6,10-11,13,18-20H,3-4,7-9H2,1-2H3,(H2,15,16,21)/t10-,11+,13-/m1/s1
InChIKeyVOYOQAXMKWMMKK-NTZNESFSSA-N
MW395.35 g/mol
LogP-0.68
Rot. Bonds12

About 4-amino-1-[(1R)-1-[(2S,3S)-4-diethoxyphosphoryl-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]pyrimidin-2-one

4-amino-1-[(1R)-1-[(2S,3S)-4-diethoxyphosphoryl-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]pyrimidin-2-one (PubChem CID 90671491) has the molecular formula C14H26N3O8P and a molecular weight of 395.35 g/mol. Its IUPAC name is 4-amino-1-[(1R)-1-[(2S,3S)-4-diethoxyphosphoryl-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(1R)-1-[(2S,3S)-4-diethoxyphosphoryl-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]pyrimidin-2-one
PubChem CID90671491
Molecular FormulaC14H26N3O8P
Molecular Weight395.35 g/mol
Exact Mass395.15
IUPAC Name4-amino-1-[(1R)-1-[(2S,3S)-4-diethoxyphosphoryl-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]pyrimidin-2-one
SMILESCCOP(=O)(C[C@@H](O)[C@H](CO)O[C@H](CO)n1ccc(N)nc1=O)OCC
InChIInChI=1S/C14H26N3O8P/c1-3-23-26(22,24-4-2)9-10(20)11(7-18)25-13(8-19)17-6-5-12(15)16-14(17)21/h5-6,10-11,13,18-20H,3-4,7-9H2,1-2H3,(H2,15,16,21)/t10-,11+,13-/m1/s1
InChIKeyVOYOQAXMKWMMKK-NTZNESFSSA-N
XLogP-0.68
TPSA166.36 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.35
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-amino-1-[(1R)-1-[(2S,3S)-4-diethoxyphosphoryl-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(1R)-1-[(2S,3S)-4-diethoxyphosphoryl-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(1R)-1-[(2S,3S)-4-diethoxyphosphoryl-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]pyrimidin-2-one (CID 90671491) is 4-amino-1-[(1R)-1-[(2S,3S)-4-diethoxyphosphoryl-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(1R)-1-[(2S,3S)-4-diethoxyphosphoryl-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(1R)-1-[(2S,3S)-4-diethoxyphosphoryl-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]pyrimidin-2-one is CCOP(=O)(C[C@@H](O)[C@H](CO)O[C@H](CO)n1ccc(N)nc1=O)OCC.
What is the InChIKey of 4-amino-1-[(1R)-1-[(2S,3S)-4-diethoxyphosphoryl-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]pyrimidin-2-one?
The InChIKey is VOYOQAXMKWMMKK-NTZNESFSSA-N. The full InChI is InChI=1S/C14H26N3O8P/c1-3-23-26(22,24-4-2)9-10(20)11(7-18)25-13(8-19)17-6-5-12(15)16-14(17)21/h5-6,10-11,13,18-20H,3-4,7-9H2,1-2H3,(H2,15,16,21)/t10-,11+,13-/m1/s1.
What are the key properties of 4-amino-1-[(1R)-1-[(2S,3S)-4-diethoxyphosphoryl-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]pyrimidin-2-one?
4-amino-1-[(1R)-1-[(2S,3S)-4-diethoxyphosphoryl-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]pyrimidin-2-one has a molecular weight of 395.35 g/mol, XLogP of -0.68, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(1R)-1-[(2S,3S)-4-diethoxyphosphoryl-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]pyrimidin-2-one is sourced from PubChem (CID 90671491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).