[(3R)-3-[[4-amino-3-(2-phenylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-oxodithiolan-4-yl] benzoate

C24H19N5O3S2 — CID 155322327

IUPAC[(3R)-3-[[4-amino-3-(2-phenylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-oxodithiolan-4-yl] benzoate
SMILESNc1ncnc2c1c(C#Cc1ccccc1)nn2C[C@H]1SS(=O)CC1OC(=O)c1ccccc1
InChIInChI=1S/C24H19N5O3S2/c25-22-21-18(12-11-16-7-3-1-4-8-16)28-29(23(21)27-15-26-22)13-20-19(14-34(31)33-20)32-24(30)17-9-5-2-6-10-17/h1-10,15,19-20H,13-14H2,(H2,25,26,27)/t19?,20-,34?/m1/s1
InChIKeyBYRCSGUZJQHIPU-VNSUXBQLSA-N
MW489.58 g/mol
LogP2.81
Rot. Bonds4

About [(3R)-3-[[4-amino-3-(2-phenylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-oxodithiolan-4-yl] benzoate

[(3R)-3-[[4-amino-3-(2-phenylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-oxodithiolan-4-yl] benzoate (PubChem CID 155322327) has the molecular formula C24H19N5O3S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is [(3R)-3-[[4-amino-3-(2-phenylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-oxodithiolan-4-yl] benzoate.

Molecular Properties

Compound Name[(3R)-3-[[4-amino-3-(2-phenylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-oxodithiolan-4-yl] benzoate
PubChem CID155322327
Molecular FormulaC24H19N5O3S2
Molecular Weight489.58 g/mol
Exact Mass489.09
IUPAC Name[(3R)-3-[[4-amino-3-(2-phenylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-oxodithiolan-4-yl] benzoate
SMILESNc1ncnc2c1c(C#Cc1ccccc1)nn2C[C@H]1SS(=O)CC1OC(=O)c1ccccc1
InChIInChI=1S/C24H19N5O3S2/c25-22-21-18(12-11-16-7-3-1-4-8-16)28-29(23(21)27-15-26-22)13-20-19(14-34(31)33-20)32-24(30)17-9-5-2-6-10-17/h1-10,15,19-20H,13-14H2,(H2,25,26,27)/t19?,20-,34?/m1/s1
InChIKeyBYRCSGUZJQHIPU-VNSUXBQLSA-N
XLogP2.81
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(3R)-3-[[4-amino-3-(2-phenylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-oxodithiolan-4-yl] benzoate 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

[(3S,4R)-3-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]dithiolan-4-yl] benzoate
CID 158469201
[3-[[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]dithiolan-4-yl] benzoate
CID 150464706
[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 57205627
1-[2-[[4-amino-3-[2-(2,6-dimethoxy-4-pyridinyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175459226
[(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-(benzoyloxymethyl)thiolan-3-yl]methyl benzoate
CID 10097063
[(2R,3S)-2-(6-aminopurin-9-yl)-4-(benzoyloxymethyl)-1-oxothietan-3-yl]methyl benzoate
CID 42614942
[(2S,3S,4S,5S)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 134501150
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
[2-[(6-aminopurin-9-yl)methyl]-1-(benzoyloxymethyl)cyclopropyl]methyl benzoate
CID 14236877
[(2R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 159107501
[(2R,3R,4S,5R)-5-(4-amino-3-methoxypyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 151172736
2-[3-[2-[4-amino-1-[(1-methylpyrrolidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 159444755

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[4-amino-3-(2-phenylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-oxodithiolan-4-yl] benzoate?
The IUPAC name of [(3R)-3-[[4-amino-3-(2-phenylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-oxodithiolan-4-yl] benzoate (CID 155322327) is [(3R)-3-[[4-amino-3-(2-phenylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-oxodithiolan-4-yl] benzoate.
What is the SMILES notation for [(3R)-3-[[4-amino-3-(2-phenylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-oxodithiolan-4-yl] benzoate?
The canonical SMILES for [(3R)-3-[[4-amino-3-(2-phenylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-oxodithiolan-4-yl] benzoate is Nc1ncnc2c1c(C#Cc1ccccc1)nn2C[C@H]1SS(=O)CC1OC(=O)c1ccccc1.
What is the InChIKey of [(3R)-3-[[4-amino-3-(2-phenylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-oxodithiolan-4-yl] benzoate?
The InChIKey is BYRCSGUZJQHIPU-VNSUXBQLSA-N. The full InChI is InChI=1S/C24H19N5O3S2/c25-22-21-18(12-11-16-7-3-1-4-8-16)28-29(23(21)27-15-26-22)13-20-19(14-34(31)33-20)32-24(30)17-9-5-2-6-10-17/h1-10,15,19-20H,13-14H2,(H2,25,26,27)/t19?,20-,34?/m1/s1.
What are the key properties of [(3R)-3-[[4-amino-3-(2-phenylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-oxodithiolan-4-yl] benzoate?
[(3R)-3-[[4-amino-3-(2-phenylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-oxodithiolan-4-yl] benzoate has a molecular weight of 489.58 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[4-amino-3-(2-phenylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-oxodithiolan-4-yl] benzoate is sourced from PubChem (CID 155322327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).