1-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-phenylurea

C17H18N4O5 — CID 139622913

IUPAC1-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-phenylurea
SMILESC=C1[C@H](n2ccc(NC(=O)Nc3ccccc3)nc2=O)O[C@H](CO)[C@H]1O
InChIInChI=1S/C17H18N4O5/c1-10-14(23)12(9-22)26-15(10)21-8-7-13(20-17(21)25)19-16(24)18-11-5-3-2-4-6-11/h2-8,12,14-15,22-23H,1,9H2,(H2,18,19,20,24,25)/t12-,14+,15-/m1/s1
InChIKeyXZGYOZCIJIMBBI-VHDGCEQUSA-N
MW358.35 g/mol
LogP0.69
Rot. Bonds4

About 1-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-phenylurea

1-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-phenylurea (PubChem CID 139622913) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is 1-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-phenylurea
PubChem CID139622913
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC Name1-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-phenylurea
SMILESC=C1[C@H](n2ccc(NC(=O)Nc3ccccc3)nc2=O)O[C@H](CO)[C@H]1O
InChIInChI=1S/C17H18N4O5/c1-10-14(23)12(9-22)26-15(10)21-8-7-13(20-17(21)25)19-16(24)18-11-5-3-2-4-6-11/h2-8,12,14-15,22-23H,1,9H2,(H2,18,19,20,24,25)/t12-,14+,15-/m1/s1
InChIKeyXZGYOZCIJIMBBI-VHDGCEQUSA-N
XLogP0.69
TPSA125.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-phenylurea 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 1-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-phenylurea?
The IUPAC name of 1-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-phenylurea (CID 139622913) is 1-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-phenylurea.
What is the SMILES notation for 1-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-phenylurea?
The canonical SMILES for 1-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-phenylurea is C=C1[C@H](n2ccc(NC(=O)Nc3ccccc3)nc2=O)O[C@H](CO)[C@H]1O.
What is the InChIKey of 1-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-phenylurea?
The InChIKey is XZGYOZCIJIMBBI-VHDGCEQUSA-N. The full InChI is InChI=1S/C17H18N4O5/c1-10-14(23)12(9-22)26-15(10)21-8-7-13(20-17(21)25)19-16(24)18-11-5-3-2-4-6-11/h2-8,12,14-15,22-23H,1,9H2,(H2,18,19,20,24,25)/t12-,14+,15-/m1/s1.
What are the key properties of 1-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-phenylurea?
1-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-phenylurea has a molecular weight of 358.35 g/mol, XLogP of 0.69, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-phenylurea is sourced from PubChem (CID 139622913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).