3-bromo-1-(2,3-dihydroxypropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C8H9BrN4O3 — CID 135599159

IUPAC3-bromo-1-(2,3-dihydroxypropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1c(Br)nn2CC(O)CO
InChIInChI=1S/C8H9BrN4O3/c9-6-5-7(10-3-11-8(5)16)13(12-6)1-4(15)2-14/h3-4,14-15H,1-2H2,(H,10,11,16)
InChIKeyNJWULZTWSZJMSA-UHFFFAOYSA-N
MW289.09 g/mol
LogP-0.76
Rot. Bonds3

About 3-bromo-1-(2,3-dihydroxypropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

3-bromo-1-(2,3-dihydroxypropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135599159) has the molecular formula C8H9BrN4O3 and a molecular weight of 289.09 g/mol. Its IUPAC name is 3-bromo-1-(2,3-dihydroxypropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-bromo-1-(2,3-dihydroxypropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135599159
Molecular FormulaC8H9BrN4O3
Molecular Weight289.09 g/mol
Exact Mass287.99
IUPAC Name3-bromo-1-(2,3-dihydroxypropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1c(Br)nn2CC(O)CO
InChIInChI=1S/C8H9BrN4O3/c9-6-5-7(10-3-11-8(5)16)13(12-6)1-4(15)2-14/h3-4,14-15H,1-2H2,(H,10,11,16)
InChIKeyNJWULZTWSZJMSA-UHFFFAOYSA-N
XLogP-0.76
TPSA104.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.09
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,3-dihydroxypropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-bromo-1-(2,3-dihydroxypropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135599159) is 3-bromo-1-(2,3-dihydroxypropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-bromo-1-(2,3-dihydroxypropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-bromo-1-(2,3-dihydroxypropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]cnc2c1c(Br)nn2CC(O)CO.
What is the InChIKey of 3-bromo-1-(2,3-dihydroxypropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is NJWULZTWSZJMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN4O3/c9-6-5-7(10-3-11-8(5)16)13(12-6)1-4(15)2-14/h3-4,14-15H,1-2H2,(H,10,11,16).
What are the key properties of 3-bromo-1-(2,3-dihydroxypropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-bromo-1-(2,3-dihydroxypropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 289.09 g/mol, XLogP of -0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,3-dihydroxypropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135599159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).