[(2R,3S,4R)-5-(5-amino-1H-imidazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C8H14N3O7P — CID 54185055

IUPAC[(2R,3S,4R)-5-(5-amino-1H-imidazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNc1cnc(C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)[nH]1
InChIInChI=1S/C8H14N3O7P/c9-4-1-10-8(11-4)7-6(13)5(12)3(18-7)2-17-19(14,15)16/h1,3,5-7,12-13H,2,9H2,(H,10,11)(H2,14,15,16)/t3-,5-,6-,7?/m1/s1
InChIKeyPENHMJPGWGTRFK-HJZCUYRDSA-N
MW295.19 g/mol
LogP-1.74
Rot. Bonds4

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

[(2R,3S,4R)-5-(5-amino-1H-imidazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 54185055) has the molecular formula C8H14N3O7P and a molecular weight of 295.19 g/mol. Its IUPAC name is [(2R,3S,4R)-5-(5-amino-1H-imidazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R)-5-(5-amino-1H-imidazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID54185055
Molecular FormulaC8H14N3O7P
Molecular Weight295.19 g/mol
Exact Mass295.06
IUPAC Name[(2R,3S,4R)-5-(5-amino-1H-imidazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNc1cnc(C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)[nH]1
InChIInChI=1S/C8H14N3O7P/c9-4-1-10-8(11-4)7-6(13)5(12)3(18-7)2-17-19(14,15)16/h1,3,5-7,12-13H,2,9H2,(H,10,11)(H2,14,15,16)/t3-,5-,6-,7?/m1/s1
InChIKeyPENHMJPGWGTRFK-HJZCUYRDSA-N
XLogP-1.74
TPSA171.15 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.19
LogP ≤ 5-1.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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)-5-(5-amino-1H-imidazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R)-5-(5-amino-1H-imidazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 54185055) is [(2R,3S,4R)-5-(5-amino-1H-imidazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R)-5-(5-amino-1H-imidazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R)-5-(5-amino-1H-imidazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is Nc1cnc(C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)[nH]1.
What is the InChIKey of [(2R,3S,4R)-5-(5-amino-1H-imidazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is PENHMJPGWGTRFK-HJZCUYRDSA-N. The full InChI is InChI=1S/C8H14N3O7P/c9-4-1-10-8(11-4)7-6(13)5(12)3(18-7)2-17-19(14,15)16/h1,3,5-7,12-13H,2,9H2,(H,10,11)(H2,14,15,16)/t3-,5-,6-,7?/m1/s1.
What are the key properties of [(2R,3S,4R)-5-(5-amino-1H-imidazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R)-5-(5-amino-1H-imidazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 295.19 g/mol, XLogP of -1.74, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-5-(5-amino-1H-imidazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 54185055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).