[(2R,3S,4R,5S)-5-(5-carbamoyl-4-hydroxy-1H-pyrazol-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C9H14N3O9P — CID 135566518

IUPAC[(2R,3S,4R,5S)-5-(5-carbamoyl-4-hydroxy-1H-pyrazol-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNC(=O)c1[nH]nc([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1O
InChIInChI=1S/C9H14N3O9P/c10-9(16)4-6(14)3(11-12-4)8-7(15)5(13)2(21-8)1-20-22(17,18)19/h2,5,7-8,13-15H,1H2,(H2,10,16)(H,11,12)(H2,17,18,19)/t2-,5-,7-,8+/m1/s1
InChIKeyCUHDHRMGDRLFLH-FLLFQEBCSA-N
MW339.20 g/mol
LogP-2.51
Rot. Bonds5

About [(2R,3S,4R,5S)-5-(5-carbamoyl-4-hydroxy-1H-pyrazol-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5S)-5-(5-carbamoyl-4-hydroxy-1H-pyrazol-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 135566518) has the molecular formula C9H14N3O9P and a molecular weight of 339.20 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-(5-carbamoyl-4-hydroxy-1H-pyrazol-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-5-(5-carbamoyl-4-hydroxy-1H-pyrazol-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID135566518
Molecular FormulaC9H14N3O9P
Molecular Weight339.20 g/mol
Exact Mass339.05
IUPAC Name[(2R,3S,4R,5S)-5-(5-carbamoyl-4-hydroxy-1H-pyrazol-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNC(=O)c1[nH]nc([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1O
InChIInChI=1S/C9H14N3O9P/c10-9(16)4-6(14)3(11-12-4)8-7(15)5(13)2(21-8)1-20-22(17,18)19/h2,5,7-8,13-15H,1H2,(H2,10,16)(H,11,12)(H2,17,18,19)/t2-,5-,7-,8+/m1/s1
InChIKeyCUHDHRMGDRLFLH-FLLFQEBCSA-N
XLogP-2.51
TPSA208.45 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.20
LogP ≤ 5-2.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-(5-carbamoyl-4-hydroxy-1H-pyrazol-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5S)-5-(5-carbamoyl-4-hydroxy-1H-pyrazol-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 135566518) is [(2R,3S,4R,5S)-5-(5-carbamoyl-4-hydroxy-1H-pyrazol-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5S)-5-(5-carbamoyl-4-hydroxy-1H-pyrazol-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5S)-5-(5-carbamoyl-4-hydroxy-1H-pyrazol-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is NC(=O)c1[nH]nc([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1O.
What is the InChIKey of [(2R,3S,4R,5S)-5-(5-carbamoyl-4-hydroxy-1H-pyrazol-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is CUHDHRMGDRLFLH-FLLFQEBCSA-N. The full InChI is InChI=1S/C9H14N3O9P/c10-9(16)4-6(14)3(11-12-4)8-7(15)5(13)2(21-8)1-20-22(17,18)19/h2,5,7-8,13-15H,1H2,(H2,10,16)(H,11,12)(H2,17,18,19)/t2-,5-,7-,8+/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-5-(5-carbamoyl-4-hydroxy-1H-pyrazol-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5S)-5-(5-carbamoyl-4-hydroxy-1H-pyrazol-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 339.20 g/mol, XLogP of -2.51, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-5-(5-carbamoyl-4-hydroxy-1H-pyrazol-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 135566518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).