4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(214C)oxolan-2-yl]pyrimidin-2-one

C9H13N3O4 — CID 172696809

IUPAC4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(214C)oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([14C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1/i8+2
InChIKeyCKTSBUTUHBMZGZ-YLJHDKRUSA-N
MW229.21 g/mol
LogP-1.53
Rot. Bonds2

About 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(214C)oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(214C)oxolan-2-yl]pyrimidin-2-one (PubChem CID 172696809) has the molecular formula C9H13N3O4 and a molecular weight of 229.21 g/mol. Its IUPAC name is 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(214C)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(214C)oxolan-2-yl]pyrimidin-2-one
PubChem CID172696809
Molecular FormulaC9H13N3O4
Molecular Weight229.21 g/mol
Exact Mass229.09
IUPAC Name4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(214C)oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([14C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1/i8+2
InChIKeyCKTSBUTUHBMZGZ-YLJHDKRUSA-N
XLogP-1.53
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(214C)oxolan-2-yl]pyrimidin-2-one with MolForge

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Related Compounds

4-(15N)azanyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4,1,3-15N2)pyrimidin-2-one
CID 123353107
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
4-amino-1-[(2R,4R,5R)-3,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 54511500
4-amino-1-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59795629
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-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
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-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(214C)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(214C)oxolan-2-yl]pyrimidin-2-one (CID 172696809) is 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(214C)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(214C)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(214C)oxolan-2-yl]pyrimidin-2-one is Nc1ccn([14C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(214C)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is CKTSBUTUHBMZGZ-YLJHDKRUSA-N. The full InChI is InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1/i8+2.
What are the key properties of 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(214C)oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(214C)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 229.21 g/mol, XLogP of -1.53, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(214C)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 172696809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).