4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-3-methyl-4H-pyrimidin-2-one

C9H15N3O3S — CID 163711216

IUPAC4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-3-methyl-4H-pyrimidin-2-one
SMILESCN1C(=O)N(C2CSC(CO)O2)C=CC1N
InChIInChI=1S/C9H15N3O3S/c1-11-6(10)2-3-12(9(11)14)7-5-16-8(4-13)15-7/h2-3,6-8,13H,4-5,10H2,1H3
InChIKeyKJJNSSIXPOOLBL-UHFFFAOYSA-N
MW245.30 g/mol
LogP-0.44
Rot. Bonds2

About 4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-3-methyl-4H-pyrimidin-2-one

4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-3-methyl-4H-pyrimidin-2-one (PubChem CID 163711216) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is 4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-3-methyl-4H-pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-3-methyl-4H-pyrimidin-2-one
PubChem CID163711216
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Name4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-3-methyl-4H-pyrimidin-2-one
SMILESCN1C(=O)N(C2CSC(CO)O2)C=CC1N
InChIInChI=1S/C9H15N3O3S/c1-11-6(10)2-3-12(9(11)14)7-5-16-8(4-13)15-7/h2-3,6-8,13H,4-5,10H2,1H3
InChIKeyKJJNSSIXPOOLBL-UHFFFAOYSA-N
XLogP-0.44
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,5R)-5-(6-amino-3-oxido-2,4,5,6-tetrahydro-1,3-diazocin-1-yl)-1,3-oxathiolan-2-yl]methanol
CID 163775590
4-amino-5-fluoro-1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 22858382
5-fluoro-1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
CID 11967954
sodium;4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;hydride
CID 175228368
[(2R,5S)-5-(4-amino-5-fluoro-2-methylidenepyrimidin-1-yl)-1,3-oxathiolan-2-yl]methanol
CID 163912563
bis(4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one);sulfuric acid
CID 78322817
4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;phosphoric acid
CID 173006607
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one phosphate
CID 56847966
2-amino-9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1H-purin-6-one
CID 135457959
butyl N-[5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate
CID 142440988
5-amino-3-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 137176980
5-(2-bromoethenyl)-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
CID 512314

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-3-methyl-4H-pyrimidin-2-one?
The IUPAC name of 4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-3-methyl-4H-pyrimidin-2-one (CID 163711216) is 4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-3-methyl-4H-pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-3-methyl-4H-pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-3-methyl-4H-pyrimidin-2-one is CN1C(=O)N(C2CSC(CO)O2)C=CC1N.
What is the InChIKey of 4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-3-methyl-4H-pyrimidin-2-one?
The InChIKey is KJJNSSIXPOOLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S/c1-11-6(10)2-3-12(9(11)14)7-5-16-8(4-13)15-7/h2-3,6-8,13H,4-5,10H2,1H3.
What are the key properties of 4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-3-methyl-4H-pyrimidin-2-one?
4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-3-methyl-4H-pyrimidin-2-one has a molecular weight of 245.30 g/mol, XLogP of -0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-3-methyl-4H-pyrimidin-2-one is sourced from PubChem (CID 163711216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).