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

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Related Compounds

1-[2-(hydroxymethyl)-1,4-oxathian-2-yl]-5-methylpyrimidine-2,4-dione
CID 57012135
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-5-methyl-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 118718719
(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 138743625
1-[(2S,3R,4S,5R)-2-acetyl-3-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one
CID 175757264
4-amino-1-[(3S)-3-amino-3-(hydroxymethyl)cyclopentyl]pyrimidin-2-one
CID 142192955
4-amino-1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidin-2-one
CID 154134137
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dimethyloxolan-2-yl]pyrimidin-2-one
CID 66824648
4-amino-1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidin-2-one
CID 10934069
4-amino-1-[(5S)-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one
CID 142192946
4-amino-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one
CID 100972802
4-amino-1-[(2S,4S,5R)-5-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 176809371
4-amino-1-[2-[1-(hydroxymethyl)cyclopropyl]ethyl]pyrimidin-2-one
CID 70453776

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).