2-(hydroxymethyl)-5-[7-(3-methylbut-2-enylamino)-2H-pyrazolo[4,3-d]pyrimidin-3-yl]oxolane-3,4-diol
Basic information
- CAS
33987-26-7- Standard SMILES
CC(C)=CCNc1ncnc2c(C3OC(CO)C(O)C3O)[nH]nc12- InChIKey
LCBIXIQLEFOKCN-UHFFFAOYSA-N- Molecular formula
- C15H21N5O4
- Average molar mass
- 335.36 g/mol
- Monoisotopic mass
- 335.15935417
Names & identifiers
- Preferred name
- 2-(hydroxymethyl)-5-[7-(3-methylbut-2-enylamino)-2H-pyrazolo[4,3-d]pyrimidin-3-yl]oxolane-3,4-diol
- IUPAC
- 2-(hydroxymethyl)-5-[7-(3-methylbut-2-enylamino)-2H-pyrazolo[4,3-d]pyrimidin-3-yl]oxolane-3,4-diol
- English name
- N-(3-Methyl-2-butenyl)-3-β-D-ribofuranosyl-1H-pyrazolo[4,3-d]pyrimidin-7-amine
- Molecular formula
- C15H21N5O4
- Molecular weight
- 335.36
Names & synonyms
33987-26-7NSC1756282-(hydroxymethyl)-5-[7-(3-methylbut-2-enylamino)-2H-pyrazolo[4,3-d]pyrimidin-3-yl]oxolane-3,4-diolDTXSID30306325N7-(.DELTA.2-Isopentenyl)formycinNSC-1756281H-Pyrazolo[4, N-(3-methyl-2-butenyl)-3-.beta.-D-ribofuranosyl-1H-Pyrazolo[4, 7-[(3-methyl-2-butenyl)amino]-3-.beta.-D-ribofuranosyl-N-(3-Methyl-2-butenyl)-3-beta-D-ribofuranosyl-1H-pyrazolo[4,3-d]pyrimidin-7-amine1,4-Anhydro-1-{7-[(3-methylbut-2-en-1-yl)amino]-2H-pyrazolo[4,3-d]pyrimidin-3-yl}pentitolN-(3-Methyl-2-butenyl)-3-β-D-ribofuranosyl-1H-pyrazolo[4,3-d]pyrimidin-7-amine
Database identifiers
- CAS
33987-26-7- PubChem CID
- 300565
- DTXSID
DTXSID30306325
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 461
Physicochemical properties
- Boiling point
- 669.414 · 669.414±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.474 · 1.474±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 6.471 · 6.471±0.50(predicted)
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