Basic information
- CAS
88767-13-9- Standard SMILES
Nc1ncnc2c1ccn2[C@H]1C[C@@H](CO)[C@H](O)[C@@H]1O- InChIKey
NWEFPWLRKOSAMD-MIBSWOBISA-N- Molecular formula
- C12H16N4O3
- Average molar mass
- 264.28 g/mol
- Monoisotopic mass
- 264.12224039
Overview
RN given refers to (1alpha,2alpha,3beta,5beta)-isomer; RN & structure given in first source
Names & identifiers
- Preferred name
- 3-(4-amino-1H-pyrrolo(2,3-d)pyrimidin-1-yl)-5-(hydroxymethyl)-1,2-cyclopentanediol
- IUPAC
- (1S,2R,3S,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
- English name
- 3-(4-Amino-1H-pyrrolo(2,3-d)pyrimidin-1-yl)-5-(hydroxymethyl)-1,2-cycl opentanediol
- Molecular formula
- C12H16N4O3
- Molecular weight
- 264.28
Names & synonyms
3-Apphc88767-13-93-(4-Amino-1H-pyrrolo(2,3-d)pyrimidin-1-yl)-5-(hydroxymethyl)-1,2-cyclopentanediolRefChem:92371(1s,2r,3s,5s)-3-(4-amino-7h-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diolDTXSID0010083823-(4-Amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol1,2-Cyclopentanediol, 3-(4-amino-7H-pyrrolo(2,3-d)pyrimidine-7-yl)-5-(hydroxymethyl)-, (1alpha,2alpha,3beta,5beta)-(+-)-3-(4-Amino-1H-pyrrolo(2,3-d)pyrimidin-1-yl)-5-(hydroxymethyl)-1,2-cycl opentanediol1,2-Cyclopentanediol, 3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-, (1R,2S,3R,5R)-rel-
Database identifiers
- CAS
88767-13-9- PubChem CID
- 128902
- DTXSID
DTXSID001008382
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 332
Physicochemical properties
- Boiling point
- 446.929 · 446.929±25.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.772 · 1.772±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.255 · 13.255±0.70(predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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