[(2R,3R,4R,5S,6R)-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate

C6H13NO8P- — CID 25243931

IUPAC[(2R,3R,4R,5S,6R)-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILES[NH3+][C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6-/m1/s1
InChIKeyYMJBYRVFGYXULK-QZABAPFNSA-M
MW258.14 g/mol
LogP-5.12
Rot. Bonds3

About [(2R,3R,4R,5S,6R)-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate

[(2R,3R,4R,5S,6R)-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate (PubChem CID 25243931) has the molecular formula C6H13NO8P- and a molecular weight of 258.14 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
PubChem CID25243931
Molecular FormulaC6H13NO8P-
Molecular Weight258.14 g/mol
Exact Mass258.04
IUPAC Name[(2R,3R,4R,5S,6R)-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILES[NH3+][C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6-/m1/s1
InChIKeyYMJBYRVFGYXULK-QZABAPFNSA-M
XLogP-5.12
TPSA169.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.14
LogP ≤ 5-5.12
H-Bond Donors ≤ 54
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,3R,4R,5S,6R)-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?
The IUPAC name of [(2R,3R,4R,5S,6R)-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate (CID 25243931) is [(2R,3R,4R,5S,6R)-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate is [NH3+][C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3R,4R,5S,6R)-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?
The InChIKey is YMJBYRVFGYXULK-QZABAPFNSA-M. The full InChI is InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?
[(2R,3R,4R,5S,6R)-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate has a molecular weight of 258.14 g/mol, XLogP of -5.12, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate is sourced from PubChem (CID 25243931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).