4-amino-1-[(1R,3S,4S)-4-hydroxy-1-(hydroxymethyl)-1-oxo-1λ5-phospholan-3-yl]pyrimidin-2-one

C9H14N3O4P — CID 102435004

IUPAC4-amino-1-[(1R,3S,4S)-4-hydroxy-1-(hydroxymethyl)-1-oxo-1λ5-phospholan-3-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2C[P@](=O)(CO)C[C@H]2O)c(=O)n1
InChIInChI=1S/C9H14N3O4P/c10-8-1-2-12(9(15)11-8)6-3-17(16,5-13)4-7(6)14/h1-2,6-7,13-14H,3-5H2,(H2,10,11,15)/t6-,7-,17-/m1/s1
InChIKeyUITUSCLXKGDTDU-ALOAVZFJSA-N
MW259.20 g/mol
LogP-0.95
Rot. Bonds2

About 4-amino-1-[(1R,3S,4S)-4-hydroxy-1-(hydroxymethyl)-1-oxo-1λ5-phospholan-3-yl]pyrimidin-2-one

4-amino-1-[(1R,3S,4S)-4-hydroxy-1-(hydroxymethyl)-1-oxo-1λ5-phospholan-3-yl]pyrimidin-2-one (PubChem CID 102435004) has the molecular formula C9H14N3O4P and a molecular weight of 259.20 g/mol. Its IUPAC name is 4-amino-1-[(1R,3S,4S)-4-hydroxy-1-(hydroxymethyl)-1-oxo-1λ5-phospholan-3-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(1R,3S,4S)-4-hydroxy-1-(hydroxymethyl)-1-oxo-1λ5-phospholan-3-yl]pyrimidin-2-one
PubChem CID102435004
Molecular FormulaC9H14N3O4P
Molecular Weight259.20 g/mol
Exact Mass259.07
IUPAC Name4-amino-1-[(1R,3S,4S)-4-hydroxy-1-(hydroxymethyl)-1-oxo-1λ5-phospholan-3-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2C[P@](=O)(CO)C[C@H]2O)c(=O)n1
InChIInChI=1S/C9H14N3O4P/c10-8-1-2-12(9(15)11-8)6-3-17(16,5-13)4-7(6)14/h1-2,6-7,13-14H,3-5H2,(H2,10,11,15)/t6-,7-,17-/m1/s1
InChIKeyUITUSCLXKGDTDU-ALOAVZFJSA-N
XLogP-0.95
TPSA118.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.20
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[2-[(1S)-2-hydroxy-1-methoxyethyl]cyclopropyl]pyrimidin-2-one
CID 163774560
1-[5-acetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one
CID 22677602
4-amino-1-[(1R)-4,4-bis(hydroxymethyl)-2,3-dimethylcyclopent-2-en-1-yl]pyrimidin-2-one
CID 3013709
4-amino-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one
CID 100972802
4-amino-1-[(3R,4S,5R)-4-hydroperoxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 168918898
4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677597
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-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 155736143
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201
4-amino-1-[4,4-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-yl]pyrimidin-2-one
CID 11482118
4-amino-1-[(3S)-3-amino-3-(hydroxymethyl)cyclopentyl]pyrimidin-2-one
CID 142192955
4-amino-1-[(1S,2R,4S,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidin-2-one
CID 10878776

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(1R,3S,4S)-4-hydroxy-1-(hydroxymethyl)-1-oxo-1λ5-phospholan-3-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(1R,3S,4S)-4-hydroxy-1-(hydroxymethyl)-1-oxo-1λ5-phospholan-3-yl]pyrimidin-2-one (CID 102435004) is 4-amino-1-[(1R,3S,4S)-4-hydroxy-1-(hydroxymethyl)-1-oxo-1λ5-phospholan-3-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(1R,3S,4S)-4-hydroxy-1-(hydroxymethyl)-1-oxo-1λ5-phospholan-3-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(1R,3S,4S)-4-hydroxy-1-(hydroxymethyl)-1-oxo-1λ5-phospholan-3-yl]pyrimidin-2-one is Nc1ccn([C@@H]2C[P@](=O)(CO)C[C@H]2O)c(=O)n1.
What is the InChIKey of 4-amino-1-[(1R,3S,4S)-4-hydroxy-1-(hydroxymethyl)-1-oxo-1λ5-phospholan-3-yl]pyrimidin-2-one?
The InChIKey is UITUSCLXKGDTDU-ALOAVZFJSA-N. The full InChI is InChI=1S/C9H14N3O4P/c10-8-1-2-12(9(15)11-8)6-3-17(16,5-13)4-7(6)14/h1-2,6-7,13-14H,3-5H2,(H2,10,11,15)/t6-,7-,17-/m1/s1.
What are the key properties of 4-amino-1-[(1R,3S,4S)-4-hydroxy-1-(hydroxymethyl)-1-oxo-1λ5-phospholan-3-yl]pyrimidin-2-one?
4-amino-1-[(1R,3S,4S)-4-hydroxy-1-(hydroxymethyl)-1-oxo-1λ5-phospholan-3-yl]pyrimidin-2-one has a molecular weight of 259.20 g/mol, XLogP of -0.95, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(1R,3S,4S)-4-hydroxy-1-(hydroxymethyl)-1-oxo-1λ5-phospholan-3-yl]pyrimidin-2-one is sourced from PubChem (CID 102435004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).