6-(hydroxymethyl)-2-(phenylmethoxyamino)-1,4,5,6-tetrahydropyrimidine-4,5-diol

C12H17N3O4 — CID 75094325

IUPAC6-(hydroxymethyl)-2-(phenylmethoxyamino)-1,4,5,6-tetrahydropyrimidine-4,5-diol
SMILESOCC1NC(NOCc2ccccc2)=NC(O)C1O
InChIInChI=1S/C12H17N3O4/c16-6-9-10(17)11(18)14-12(13-9)15-19-7-8-4-2-1-3-5-8/h1-5,9-11,16-18H,6-7H2,(H2,13,14,15)
InChIKeyYPFOZBKMDYRTLE-UHFFFAOYSA-N
MW267.29 g/mol
LogP-1.29
Rot. Bonds4

About 6-(hydroxymethyl)-2-(phenylmethoxyamino)-1,4,5,6-tetrahydropyrimidine-4,5-diol

6-(hydroxymethyl)-2-(phenylmethoxyamino)-1,4,5,6-tetrahydropyrimidine-4,5-diol (PubChem CID 75094325) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is 6-(hydroxymethyl)-2-(phenylmethoxyamino)-1,4,5,6-tetrahydropyrimidine-4,5-diol.

Molecular Properties

Compound Name6-(hydroxymethyl)-2-(phenylmethoxyamino)-1,4,5,6-tetrahydropyrimidine-4,5-diol
PubChem CID75094325
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name6-(hydroxymethyl)-2-(phenylmethoxyamino)-1,4,5,6-tetrahydropyrimidine-4,5-diol
SMILESOCC1NC(NOCc2ccccc2)=NC(O)C1O
InChIInChI=1S/C12H17N3O4/c16-6-9-10(17)11(18)14-12(13-9)15-19-7-8-4-2-1-3-5-8/h1-5,9-11,16-18H,6-7H2,(H2,13,14,15)
InChIKeyYPFOZBKMDYRTLE-UHFFFAOYSA-N
XLogP-1.29
TPSA106.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 5-1.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(hydroxymethyl)-2-(phenylmethoxyamino)-1,4,5,6-tetrahydropyrimidine-4,5-diol 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 6-(hydroxymethyl)-2-(phenylmethoxyamino)-1,4,5,6-tetrahydropyrimidine-4,5-diol?
The IUPAC name of 6-(hydroxymethyl)-2-(phenylmethoxyamino)-1,4,5,6-tetrahydropyrimidine-4,5-diol (CID 75094325) is 6-(hydroxymethyl)-2-(phenylmethoxyamino)-1,4,5,6-tetrahydropyrimidine-4,5-diol.
What is the SMILES notation for 6-(hydroxymethyl)-2-(phenylmethoxyamino)-1,4,5,6-tetrahydropyrimidine-4,5-diol?
The canonical SMILES for 6-(hydroxymethyl)-2-(phenylmethoxyamino)-1,4,5,6-tetrahydropyrimidine-4,5-diol is OCC1NC(NOCc2ccccc2)=NC(O)C1O.
What is the InChIKey of 6-(hydroxymethyl)-2-(phenylmethoxyamino)-1,4,5,6-tetrahydropyrimidine-4,5-diol?
The InChIKey is YPFOZBKMDYRTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c16-6-9-10(17)11(18)14-12(13-9)15-19-7-8-4-2-1-3-5-8/h1-5,9-11,16-18H,6-7H2,(H2,13,14,15).
What are the key properties of 6-(hydroxymethyl)-2-(phenylmethoxyamino)-1,4,5,6-tetrahydropyrimidine-4,5-diol?
6-(hydroxymethyl)-2-(phenylmethoxyamino)-1,4,5,6-tetrahydropyrimidine-4,5-diol has a molecular weight of 267.29 g/mol, XLogP of -1.29, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-2-(phenylmethoxyamino)-1,4,5,6-tetrahydropyrimidine-4,5-diol is sourced from PubChem (CID 75094325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).