Basic information
- CAS
77691-03-3- Standard SMILES
Nc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12- InChIKey
KEHFJRVBOUROMM-KBHCAIDQSA-N- Molecular formula
- C11H14N4O4
- Average molar mass
- 266.25 g/mol
- Monoisotopic mass
- 266.10150494
Names & identifiers
- Preferred name
- 9-Deazaadenosine
- IUPAC
- (2S,3R,4S,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Names & synonyms
9-Deazaadenosine77691-03-3C9AdoD-Ribitol, 1-C-(4-amino-5H-pyrrolo(3,2-D)pyrimidin-7-yl)-1,4-anhydro-, (S)-RefChem:107824(2S,3R,4S,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diolBRN 4706519(2S,3R,4S,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diolSCHEMBL3304855CHEMBL4580420SCHEMBL10855797SCHEMBL31237560
Show more names
KEHFJRVBOUROMM-KBHCAIDQSA-N4-Amino-7-beta-D-arabinofuranosyl-7H-pyrrolo(3,2-d)pyrimidineNSC 3528901-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-1,4-anhydropentitol7H-Pyrrolo(3,2-d)pyrimidine, 4-amino-7-beta-D-arabinofuranosyl-{5H-Pyrrolo[3,2-d]pyrimidine-4-amine,} 7-.beta.-D- ribofuranosyl-
Database identifiers
- CAS
77691-03-3- PubChem CID
- 494271
- ChEMBL
CHEMBL4580420- Nikkaji
- J609.055I
Properties
Computed structural properties
- XLogP
- -1.8
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 334
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationD-Ribitol, 1-C-(4-amino-5H-pyrrolo3,2-dpyrimidin-7-yl)-1,4-anhydro-, (1S)-: Does not have an individual approval but may be used under an appropriate group standard
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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