[(2R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid

C9H16N3O7P — CID 163935427

IUPAC[(2R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid
SMILESNC1=NC(O)N([C@@H]2O[C@H](OCP(=O)(O)O)CC2O)C=C1
InChIInChI=1S/C9H16N3O7P/c10-6-1-2-12(9(14)11-6)8-5(13)3-7(19-8)18-4-20(15,16)17/h1-2,5,7-9,13-14H,3-4H2,(H2,10,11)(H2,15,16,17)/t5?,7-,8+,9?/m0/s1
InChIKeyRMJDFJXBMUYDMA-ADOFJZFSSA-N
MW309.22 g/mol
LogP-1.97
Rot. Bonds4

About [(2R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid

[(2R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid (PubChem CID 163935427) has the molecular formula C9H16N3O7P and a molecular weight of 309.22 g/mol. Its IUPAC name is [(2R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid
PubChem CID163935427
Molecular FormulaC9H16N3O7P
Molecular Weight309.22 g/mol
Exact Mass309.07
IUPAC Name[(2R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid
SMILESNC1=NC(O)N([C@@H]2O[C@H](OCP(=O)(O)O)CC2O)C=C1
InChIInChI=1S/C9H16N3O7P/c10-6-1-2-12(9(14)11-6)8-5(13)3-7(19-8)18-4-20(15,16)17/h1-2,5,7-9,13-14H,3-4H2,(H2,10,11)(H2,15,16,17)/t5?,7-,8+,9?/m0/s1
InChIKeyRMJDFJXBMUYDMA-ADOFJZFSSA-N
XLogP-1.97
TPSA158.07 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.22
LogP ≤ 5-1.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid with MolForge

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Related Compounds

[5-(7-aminotriazolo[4,5-d]pyrimidin-2-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid
CID 68776185
[(2R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid
CID 25007157
2-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-5-(1-hydroxyethyl)oxolane-3,4-diol
CID 90881402
5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-2-(chloromethyl)-2-(hydroxymethyl)oxolane-3,4-diol
CID 123232279
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid
CID 24763733
[(2R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphinic acid
CID 89228119
[(2R,3R,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-methyloxolan-3-yl]oxymethylphosphonic acid
CID 164623527
[(1S,2S,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxymethylphosphonic acid
CID 126561959
[(2R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid
CID 58521254
[(2R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid
CID 90696831
CID 158496249
CID 158496249
[(1R,3S)-3-(4-amino-2-oxopyrimidin-1-yl)cyclopentyl]oxymethylphosphonic acid
CID 67784718

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [(2R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid (CID 163935427) is [(2R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(2R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [(2R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid is NC1=NC(O)N([C@@H]2O[C@H](OCP(=O)(O)O)CC2O)C=C1.
What is the InChIKey of [(2R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid?
The InChIKey is RMJDFJXBMUYDMA-ADOFJZFSSA-N. The full InChI is InChI=1S/C9H16N3O7P/c10-6-1-2-12(9(14)11-6)8-5(13)3-7(19-8)18-4-20(15,16)17/h1-2,5,7-9,13-14H,3-4H2,(H2,10,11)(H2,15,16,17)/t5?,7-,8+,9?/m0/s1.
What are the key properties of [(2R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid?
[(2R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid has a molecular weight of 309.22 g/mol, XLogP of -1.97, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 163935427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).