9-{5-O-[Hydroxy(sulfooxy)phosphoryl]pentofuranosyl}-9H-purin-6-amine

HCID 228

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Basic information

Standard SMILES: Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OS(=O)(=O)O)C(O)C1O
InChIKey: IRLPACMLTUPBCL-UHFFFAOYSA-N
Molecular formula: C10H14N5O10PS
Average molar mass: 427.29 g/mol
Monoisotopic mass: 427.01989983

Overview

Adenosine phosphosulfate is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).

Names & identifiers

Preferred name: 9-{5-O-[Hydroxy(sulfooxy)phosphoryl]pentofuranosyl}-9H-purin-6-amine
IUPAC: [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfo hydrogen phosphate

Names & synonyms

9-{5-O-[Hydroxy(sulfooxy)phosphoryl]pentofuranosyl}-9H-purin-6-amine[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfo hydrogen phosphate9-(5-O-(Hydroxy(sulfooxy)phosphoryl)pentofuranosyl)-9H-purin-6-amine(5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl)methyl sulfo hydrogen phosphateRefChem:312837SCHEMBL4292820CHEMBL5803135DTXSID90862013BDBM526193US11185100, TABLE 7.76-AMINO-9-[3,4-DIHYDROXY-5-[(HYDROXY-SULFOOXY-PHOSPHORYL)OXYMETHYL]OXOLAN-2-YL]-PURINE

Database identifiers

PubChem CID: 228
DTXSID: DTXSID90862013
ChEMBL: CHEMBL5803135

Properties

Computed structural properties

XLogP: -3.9
Topological polar surface area: 238 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 14
Rotatable bonds: 6
Heavy atoms: 27
Formal charge: 0
Complexity: 692

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