4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,3-thiazol-2-yl)pyrimidin-2-one

C12H14N4O4S — CID 5274168

IUPAC4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,3-thiazol-2-yl)pyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1nccs1
InChIInChI=1S/C12H14N4O4S/c13-10-6(11-14-1-2-21-11)4-16(12(19)15-10)9-3-7(18)8(5-17)20-9/h1-2,4,7-9,17-18H,3,5H2,(H2,13,15,19)/t7-,8+,9-/m0/s1
InChIKeyXWTPCLGKQPUEMR-YIZRAAEISA-N
MW310.34 g/mol
LogP-0.41
Rot. Bonds3

About 4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,3-thiazol-2-yl)pyrimidin-2-one

4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,3-thiazol-2-yl)pyrimidin-2-one (PubChem CID 5274168) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is 4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,3-thiazol-2-yl)pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,3-thiazol-2-yl)pyrimidin-2-one
PubChem CID5274168
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC Name4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,3-thiazol-2-yl)pyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1nccs1
InChIInChI=1S/C12H14N4O4S/c13-10-6(11-14-1-2-21-11)4-16(12(19)15-10)9-3-7(18)8(5-17)20-9/h1-2,4,7-9,17-18H,3,5H2,(H2,13,15,19)/t7-,8+,9-/m0/s1
InChIKeyXWTPCLGKQPUEMR-YIZRAAEISA-N
XLogP-0.41
TPSA123.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenylpyrimidin-2-one
CID 5274196
4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 139061383
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;ethane
CID 144939654
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylic acid
CID 23112726
2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]acetic acid
CID 54053326
5-acetyl-4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 72736985
4-amino-5-(1H-azepin-2-yl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 174652900
4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 56612070
4-amino-5-(2-chloroethenyl)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 87921528
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-thiophen-3-yltriazol-4-yl)pyrimidin-2-one
CID 44818515
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,3,5-triazin-2-one
CID 76973346
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methoxymethyl)pyrimidin-2-one
CID 57123438

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,3-thiazol-2-yl)pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,3-thiazol-2-yl)pyrimidin-2-one (CID 5274168) is 4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,3-thiazol-2-yl)pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,3-thiazol-2-yl)pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,3-thiazol-2-yl)pyrimidin-2-one is Nc1nc(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1nccs1.
What is the InChIKey of 4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,3-thiazol-2-yl)pyrimidin-2-one?
The InChIKey is XWTPCLGKQPUEMR-YIZRAAEISA-N. The full InChI is InChI=1S/C12H14N4O4S/c13-10-6(11-14-1-2-21-11)4-16(12(19)15-10)9-3-7(18)8(5-17)20-9/h1-2,4,7-9,17-18H,3,5H2,(H2,13,15,19)/t7-,8+,9-/m0/s1.
What are the key properties of 4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,3-thiazol-2-yl)pyrimidin-2-one?
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,3-thiazol-2-yl)pyrimidin-2-one has a molecular weight of 310.34 g/mol, XLogP of -0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,3-thiazol-2-yl)pyrimidin-2-one is sourced from PubChem (CID 5274168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).