[(3S,4R)-3-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]dithiolan-4-yl] benzoate

C22H19N5O2S2 — CID 158469201

IUPAC[(3S,4R)-3-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]dithiolan-4-yl] benzoate
SMILESNc1ncnc2c1c(-c1ccccc1)nn2C[C@@H]1SSC[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C22H19N5O2S2/c23-20-18-19(14-7-3-1-4-8-14)26-27(21(18)25-13-24-20)11-17-16(12-30-31-17)29-22(28)15-9-5-2-6-10-15/h1-10,13,16-17H,11-12H2,(H2,23,24,25)/t16-,17+/m1/s1
InChIKeyHGDHDKHBZZRXCO-SJORKVTESA-N
MW449.56 g/mol
LogP4.06
Rot. Bonds5

About [(3S,4R)-3-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]dithiolan-4-yl] benzoate

[(3S,4R)-3-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]dithiolan-4-yl] benzoate (PubChem CID 158469201) has the molecular formula C22H19N5O2S2 and a molecular weight of 449.56 g/mol. Its IUPAC name is [(3S,4R)-3-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]dithiolan-4-yl] benzoate.

Molecular Properties

Compound Name[(3S,4R)-3-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]dithiolan-4-yl] benzoate
PubChem CID158469201
Molecular FormulaC22H19N5O2S2
Molecular Weight449.56 g/mol
Exact Mass449.10
IUPAC Name[(3S,4R)-3-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]dithiolan-4-yl] benzoate
SMILESNc1ncnc2c1c(-c1ccccc1)nn2C[C@@H]1SSC[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C22H19N5O2S2/c23-20-18-19(14-7-3-1-4-8-14)26-27(21(18)25-13-24-20)11-17-16(12-30-31-17)29-22(28)15-9-5-2-6-10-15/h1-10,13,16-17H,11-12H2,(H2,23,24,25)/t16-,17+/m1/s1
InChIKeyHGDHDKHBZZRXCO-SJORKVTESA-N
XLogP4.06
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-[[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]dithiolan-4-yl] benzoate
CID 150464706
1-[[(3S,4S)-4-methoxydithiolan-3-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 153327102
[(3R)-3-[[4-amino-3-(2-phenylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-oxodithiolan-4-yl] benzoate
CID 155322327
1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-one
CID 122597707
(2R)-2-[[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylic acid
CID 71015862
[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 57205627
1-[(2S)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 66687310
(Z)-1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-fluoroprop-2-en-1-one
CID 71472437
[(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-(benzoyloxymethyl)thiolan-3-yl]methyl benzoate
CID 10097063
[4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl] acetate
CID 175032696
2-[(2S)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
CID 90002228
1-(2-ethylphenyl)-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 86766176

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]dithiolan-4-yl] benzoate?
The IUPAC name of [(3S,4R)-3-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]dithiolan-4-yl] benzoate (CID 158469201) is [(3S,4R)-3-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]dithiolan-4-yl] benzoate.
What is the SMILES notation for [(3S,4R)-3-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]dithiolan-4-yl] benzoate?
The canonical SMILES for [(3S,4R)-3-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]dithiolan-4-yl] benzoate is Nc1ncnc2c1c(-c1ccccc1)nn2C[C@@H]1SSC[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3S,4R)-3-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]dithiolan-4-yl] benzoate?
The InChIKey is HGDHDKHBZZRXCO-SJORKVTESA-N. The full InChI is InChI=1S/C22H19N5O2S2/c23-20-18-19(14-7-3-1-4-8-14)26-27(21(18)25-13-24-20)11-17-16(12-30-31-17)29-22(28)15-9-5-2-6-10-15/h1-10,13,16-17H,11-12H2,(H2,23,24,25)/t16-,17+/m1/s1.
What are the key properties of [(3S,4R)-3-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]dithiolan-4-yl] benzoate?
[(3S,4R)-3-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]dithiolan-4-yl] benzoate has a molecular weight of 449.56 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]dithiolan-4-yl] benzoate is sourced from PubChem (CID 158469201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).