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

C8H13N3O7P- — CID 45266696

IUPAC[(2R,3S,4R)-5-(4-amino-1H-imidazol-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILESNc1c[nH]c[n+]1C1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O
InChIInChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/p-1/t4-,6-,7-,8?/m1/s1
InChIKeyPDACUKOKVHBVHJ-ZRTZXPPTSA-M
MW294.18 g/mol
LogP-3.65
Rot. Bonds4

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

[(2R,3S,4R)-5-(4-amino-1H-imidazol-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 45266696) has the molecular formula C8H13N3O7P- and a molecular weight of 294.18 g/mol. Its IUPAC name is [(2R,3S,4R)-5-(4-amino-1H-imidazol-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

Compound Name[(2R,3S,4R)-5-(4-amino-1H-imidazol-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
PubChem CID45266696
Molecular FormulaC8H13N3O7P-
Molecular Weight294.18 g/mol
Exact Mass294.05
IUPAC Name[(2R,3S,4R)-5-(4-amino-1H-imidazol-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILESNc1c[nH]c[n+]1C1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O
InChIInChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/p-1/t4-,6-,7-,8?/m1/s1
InChIKeyPDACUKOKVHBVHJ-ZRTZXPPTSA-M
XLogP-3.65
TPSA167.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 5-3.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-5-(4-amino-1H-imidazol-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
The IUPAC name of [(2R,3S,4R)-5-(4-amino-1H-imidazol-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (CID 45266696) is [(2R,3S,4R)-5-(4-amino-1H-imidazol-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.
What is the SMILES notation for [(2R,3S,4R)-5-(4-amino-1H-imidazol-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
The canonical SMILES for [(2R,3S,4R)-5-(4-amino-1H-imidazol-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is Nc1c[nH]c[n+]1C1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R)-5-(4-amino-1H-imidazol-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
The InChIKey is PDACUKOKVHBVHJ-ZRTZXPPTSA-M. The full InChI is InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/p-1/t4-,6-,7-,8?/m1/s1.
What are the key properties of [(2R,3S,4R)-5-(4-amino-1H-imidazol-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?
[(2R,3S,4R)-5-(4-amino-1H-imidazol-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 294.18 g/mol, XLogP of -3.65, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-5-(4-amino-1H-imidazol-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 45266696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).