4-amino-3-bromo-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrazolo[3,4-d]pyrimidin-6-one

C11H14BrN5O5 — CID 23629087

IUPAC4-amino-3-bromo-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrazolo[3,4-d]pyrimidin-6-one
SMILESCn1c(N)c2c(Br)nn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc1=O
InChIInChI=1S/C11H14BrN5O5/c1-16-8(13)4-7(12)15-17(9(4)14-11(16)21)10-6(20)5(19)3(2-18)22-10/h3,5-6,10,18-20H,2,13H2,1H3/t3-,5-,6-,10-/m1/s1
InChIKeyQYLMQEGSERMXEH-BHBWVORQSA-N
MW376.17 g/mol
LogP-1.91
Rot. Bonds2

About 4-amino-3-bromo-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrazolo[3,4-d]pyrimidin-6-one

4-amino-3-bromo-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrazolo[3,4-d]pyrimidin-6-one (PubChem CID 23629087) has the molecular formula C11H14BrN5O5 and a molecular weight of 376.17 g/mol. Its IUPAC name is 4-amino-3-bromo-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrazolo[3,4-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-3-bromo-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrazolo[3,4-d]pyrimidin-6-one
PubChem CID23629087
Molecular FormulaC11H14BrN5O5
Molecular Weight376.17 g/mol
Exact Mass375.02
IUPAC Name4-amino-3-bromo-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrazolo[3,4-d]pyrimidin-6-one
SMILESCn1c(N)c2c(Br)nn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc1=O
InChIInChI=1S/C11H14BrN5O5/c1-16-8(13)4-7(12)15-17(9(4)14-11(16)21)10-6(20)5(19)3(2-18)22-10/h3,5-6,10,18-20H,2,13H2,1H3/t3-,5-,6-,10-/m1/s1
InChIKeyQYLMQEGSERMXEH-BHBWVORQSA-N
XLogP-1.91
TPSA148.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.17
LogP ≤ 5-1.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-amino-3-bromo-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrazolo[3,4-d]pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4S,5S)-2-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11759755
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylimidazo[4,5-e][1,2,4]triazin-6-one
CID 102168841
6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbothioamide
CID 135976362
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
CID 158990241
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 67397647
4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 158812612
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 1805
4-(15N)azanyl-1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-(1,3,5-15N3)1,3,5-triazin-2-one
CID 57369194
2-amino-8-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpteridine-4,7-dione
CID 102404057
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;hydrochloride
CID 174941863
5-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 46875910
[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopurin-1-yl]phosphonic acid
CID 174683369

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-bromo-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrazolo[3,4-d]pyrimidin-6-one?
The IUPAC name of 4-amino-3-bromo-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrazolo[3,4-d]pyrimidin-6-one (CID 23629087) is 4-amino-3-bromo-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrazolo[3,4-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-3-bromo-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrazolo[3,4-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-3-bromo-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrazolo[3,4-d]pyrimidin-6-one is Cn1c(N)c2c(Br)nn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc1=O.
What is the InChIKey of 4-amino-3-bromo-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrazolo[3,4-d]pyrimidin-6-one?
The InChIKey is QYLMQEGSERMXEH-BHBWVORQSA-N. The full InChI is InChI=1S/C11H14BrN5O5/c1-16-8(13)4-7(12)15-17(9(4)14-11(16)21)10-6(20)5(19)3(2-18)22-10/h3,5-6,10,18-20H,2,13H2,1H3/t3-,5-,6-,10-/m1/s1.
What are the key properties of 4-amino-3-bromo-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrazolo[3,4-d]pyrimidin-6-one?
4-amino-3-bromo-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrazolo[3,4-d]pyrimidin-6-one has a molecular weight of 376.17 g/mol, XLogP of -1.91, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-bromo-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrazolo[3,4-d]pyrimidin-6-one is sourced from PubChem (CID 23629087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).