4-amino-1-[2-(hydroxymethyl)-1,4-oxathian-2-yl]pyrimidin-2-one

C9H13N3O3S — CID 57288708

IUPAC4-amino-1-[2-(hydroxymethyl)-1,4-oxathian-2-yl]pyrimidin-2-one
SMILESNc1ccn(C2(CO)CSCCO2)c(=O)n1
InChIInChI=1S/C9H13N3O3S/c10-7-1-2-12(8(14)11-7)9(5-13)6-16-4-3-15-9/h1-2,13H,3-6H2,(H2,10,11,14)
InChIKeyCFRCZANXOGOEDJ-UHFFFAOYSA-N
MW243.29 g/mol
LogP-0.77
Rot. Bonds2

About 4-amino-1-[2-(hydroxymethyl)-1,4-oxathian-2-yl]pyrimidin-2-one

4-amino-1-[2-(hydroxymethyl)-1,4-oxathian-2-yl]pyrimidin-2-one (PubChem CID 57288708) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 4-amino-1-[2-(hydroxymethyl)-1,4-oxathian-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[2-(hydroxymethyl)-1,4-oxathian-2-yl]pyrimidin-2-one
PubChem CID57288708
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name4-amino-1-[2-(hydroxymethyl)-1,4-oxathian-2-yl]pyrimidin-2-one
SMILESNc1ccn(C2(CO)CSCCO2)c(=O)n1
InChIInChI=1S/C9H13N3O3S/c10-7-1-2-12(8(14)11-7)9(5-13)6-16-4-3-15-9/h1-2,13H,3-6H2,(H2,10,11,14)
InChIKeyCFRCZANXOGOEDJ-UHFFFAOYSA-N
XLogP-0.77
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-amino-1-[2-(hydroxymethyl)-1,4-oxathian-2-yl]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-[2-(hydroxymethyl)-1,4-oxathian-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[2-(hydroxymethyl)-1,4-oxathian-2-yl]pyrimidin-2-one (CID 57288708) is 4-amino-1-[2-(hydroxymethyl)-1,4-oxathian-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[2-(hydroxymethyl)-1,4-oxathian-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[2-(hydroxymethyl)-1,4-oxathian-2-yl]pyrimidin-2-one is Nc1ccn(C2(CO)CSCCO2)c(=O)n1.
What is the InChIKey of 4-amino-1-[2-(hydroxymethyl)-1,4-oxathian-2-yl]pyrimidin-2-one?
The InChIKey is CFRCZANXOGOEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c10-7-1-2-12(8(14)11-7)9(5-13)6-16-4-3-15-9/h1-2,13H,3-6H2,(H2,10,11,14).
What are the key properties of 4-amino-1-[2-(hydroxymethyl)-1,4-oxathian-2-yl]pyrimidin-2-one?
4-amino-1-[2-(hydroxymethyl)-1,4-oxathian-2-yl]pyrimidin-2-one has a molecular weight of 243.29 g/mol, XLogP of -0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2-(hydroxymethyl)-1,4-oxathian-2-yl]pyrimidin-2-one is sourced from PubChem (CID 57288708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).