[(2S,3S,4R)-5-(5-amino-1H-imidazol-2-yl)-3,4-dihydroxyoxolane-2-carbonyl]-trihydroxyphosphanium

C8H13N3O7P+ — CID 90942661

IUPAC[(2S,3S,4R)-5-(5-amino-1H-imidazol-2-yl)-3,4-dihydroxyoxolane-2-carbonyl]-trihydroxyphosphanium
SMILESNc1cnc(C2O[C@H](C(=O)[P+](O)(O)O)[C@@H](O)[C@H]2O)[nH]1
InChIInChI=1S/C8H13N3O7P/c9-2-1-10-7(11-2)5-3(12)4(13)6(18-5)8(14)19(15,16)17/h1,3-6,12-13,15-17H,9H2,(H,10,11)/q+1/t3-,4+,5?,6+/m1/s1
InChIKeyYQKBTHYDJAWHMJ-JTSAIASGSA-N
MW294.18 g/mol
LogP-2.58
Rot. Bonds3

About [(2S,3S,4R)-5-(5-amino-1H-imidazol-2-yl)-3,4-dihydroxyoxolane-2-carbonyl]-trihydroxyphosphanium

[(2S,3S,4R)-5-(5-amino-1H-imidazol-2-yl)-3,4-dihydroxyoxolane-2-carbonyl]-trihydroxyphosphanium (PubChem CID 90942661) has the molecular formula C8H13N3O7P+ and a molecular weight of 294.18 g/mol. Its IUPAC name is [(2S,3S,4R)-5-(5-amino-1H-imidazol-2-yl)-3,4-dihydroxyoxolane-2-carbonyl]-trihydroxyphosphanium.

Molecular Properties

Compound Name[(2S,3S,4R)-5-(5-amino-1H-imidazol-2-yl)-3,4-dihydroxyoxolane-2-carbonyl]-trihydroxyphosphanium
PubChem CID90942661
Molecular FormulaC8H13N3O7P+
Molecular Weight294.18 g/mol
Exact Mass294.05
IUPAC Name[(2S,3S,4R)-5-(5-amino-1H-imidazol-2-yl)-3,4-dihydroxyoxolane-2-carbonyl]-trihydroxyphosphanium
SMILESNc1cnc(C2O[C@H](C(=O)[P+](O)(O)O)[C@@H](O)[C@H]2O)[nH]1
InChIInChI=1S/C8H13N3O7P/c9-2-1-10-7(11-2)5-3(12)4(13)6(18-5)8(14)19(15,16)17/h1,3-6,12-13,15-17H,9H2,(H,10,11)/q+1/t3-,4+,5?,6+/m1/s1
InChIKeyYQKBTHYDJAWHMJ-JTSAIASGSA-N
XLogP-2.58
TPSA182.15 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.18
LogP ≤ 5-2.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-5-(5-amino-1H-imidazol-2-yl)-3,4-dihydroxyoxolane-2-carbonyl]-trihydroxyphosphanium?
The IUPAC name of [(2S,3S,4R)-5-(5-amino-1H-imidazol-2-yl)-3,4-dihydroxyoxolane-2-carbonyl]-trihydroxyphosphanium (CID 90942661) is [(2S,3S,4R)-5-(5-amino-1H-imidazol-2-yl)-3,4-dihydroxyoxolane-2-carbonyl]-trihydroxyphosphanium.
What is the SMILES notation for [(2S,3S,4R)-5-(5-amino-1H-imidazol-2-yl)-3,4-dihydroxyoxolane-2-carbonyl]-trihydroxyphosphanium?
The canonical SMILES for [(2S,3S,4R)-5-(5-amino-1H-imidazol-2-yl)-3,4-dihydroxyoxolane-2-carbonyl]-trihydroxyphosphanium is Nc1cnc(C2O[C@H](C(=O)[P+](O)(O)O)[C@@H](O)[C@H]2O)[nH]1.
What is the InChIKey of [(2S,3S,4R)-5-(5-amino-1H-imidazol-2-yl)-3,4-dihydroxyoxolane-2-carbonyl]-trihydroxyphosphanium?
The InChIKey is YQKBTHYDJAWHMJ-JTSAIASGSA-N. The full InChI is InChI=1S/C8H13N3O7P/c9-2-1-10-7(11-2)5-3(12)4(13)6(18-5)8(14)19(15,16)17/h1,3-6,12-13,15-17H,9H2,(H,10,11)/q+1/t3-,4+,5?,6+/m1/s1.
What are the key properties of [(2S,3S,4R)-5-(5-amino-1H-imidazol-2-yl)-3,4-dihydroxyoxolane-2-carbonyl]-trihydroxyphosphanium?
[(2S,3S,4R)-5-(5-amino-1H-imidazol-2-yl)-3,4-dihydroxyoxolane-2-carbonyl]-trihydroxyphosphanium has a molecular weight of 294.18 g/mol, XLogP of -2.58, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-5-(5-amino-1H-imidazol-2-yl)-3,4-dihydroxyoxolane-2-carbonyl]-trihydroxyphosphanium is sourced from PubChem (CID 90942661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).