2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-(pyrimidin-2-ylamino)oxan-2-yl]ethylphosphonic acid

C11H18N3O7P — CID 167491247

IUPAC2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-(pyrimidin-2-ylamino)oxan-2-yl]ethylphosphonic acid
SMILESO=P(O)(O)CC[C@H]1OC(Nc2ncccn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H18N3O7P/c15-7-6(2-5-22(18,19)20)21-10(9(17)8(7)16)14-11-12-3-1-4-13-11/h1,3-4,6-10,15-17H,2,5H2,(H,12,13,14)(H2,18,19,20)/t6-,7-,8+,9+,10?/m1/s1
InChIKeyPCWPUVOKSHZTLL-NTUKYRGVSA-N
MW335.25 g/mol
LogP-1.74
Rot. Bonds5

About 2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-(pyrimidin-2-ylamino)oxan-2-yl]ethylphosphonic acid

2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-(pyrimidin-2-ylamino)oxan-2-yl]ethylphosphonic acid (PubChem CID 167491247) has the molecular formula C11H18N3O7P and a molecular weight of 335.25 g/mol. Its IUPAC name is 2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-(pyrimidin-2-ylamino)oxan-2-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-(pyrimidin-2-ylamino)oxan-2-yl]ethylphosphonic acid
PubChem CID167491247
Molecular FormulaC11H18N3O7P
Molecular Weight335.25 g/mol
Exact Mass335.09
IUPAC Name2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-(pyrimidin-2-ylamino)oxan-2-yl]ethylphosphonic acid
SMILESO=P(O)(O)CC[C@H]1OC(Nc2ncccn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H18N3O7P/c15-7-6(2-5-22(18,19)20)21-10(9(17)8(7)16)14-11-12-3-1-4-13-11/h1,3-4,6-10,15-17H,2,5H2,(H,12,13,14)(H2,18,19,20)/t6-,7-,8+,9+,10?/m1/s1
InChIKeyPCWPUVOKSHZTLL-NTUKYRGVSA-N
XLogP-1.74
TPSA165.26 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.25
LogP ≤ 5-1.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-(pyrimidin-2-ylamino)oxan-2-yl]ethylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methylpropyl)oxan-2-yl]ethylphosphonic acid
CID 168749628
2-[(2R,3S,4S,5S,6R)-6-ethynyl-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
CID 166479180
2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]ethylphosphonic acid
CID 170449213
2-[(3S,4S,6S)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
CID 140910677
[(2R,3S,4R)-5-[(5-carbamoyl-1H-imidazol-2-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 175998702
2-[(2R,4S,5R)-5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid
CID 161297558
2-[[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]amino]benzoic acid
CID 6451840
2-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyridine-3-carbonitrile
CID 10444838
(2S,3R,4R,5R,6S)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6938933
(6R)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143582068
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[[8-(methylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]oxolane-3,4-diol
CID 14444273
[2-[(2R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid
CID 157258045

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-(pyrimidin-2-ylamino)oxan-2-yl]ethylphosphonic acid?
The IUPAC name of 2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-(pyrimidin-2-ylamino)oxan-2-yl]ethylphosphonic acid (CID 167491247) is 2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-(pyrimidin-2-ylamino)oxan-2-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-(pyrimidin-2-ylamino)oxan-2-yl]ethylphosphonic acid?
The canonical SMILES for 2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-(pyrimidin-2-ylamino)oxan-2-yl]ethylphosphonic acid is O=P(O)(O)CC[C@H]1OC(Nc2ncccn2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-(pyrimidin-2-ylamino)oxan-2-yl]ethylphosphonic acid?
The InChIKey is PCWPUVOKSHZTLL-NTUKYRGVSA-N. The full InChI is InChI=1S/C11H18N3O7P/c15-7-6(2-5-22(18,19)20)21-10(9(17)8(7)16)14-11-12-3-1-4-13-11/h1,3-4,6-10,15-17H,2,5H2,(H,12,13,14)(H2,18,19,20)/t6-,7-,8+,9+,10?/m1/s1.
What are the key properties of 2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-(pyrimidin-2-ylamino)oxan-2-yl]ethylphosphonic acid?
2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-(pyrimidin-2-ylamino)oxan-2-yl]ethylphosphonic acid has a molecular weight of 335.25 g/mol, XLogP of -1.74, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-(pyrimidin-2-ylamino)oxan-2-yl]ethylphosphonic acid is sourced from PubChem (CID 167491247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).