(2R,3R,4S,5R)-2-[4-amino-3-(4-chloro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C17H18ClN5O4 — CID 164625228

IUPAC(2R,3R,4S,5R)-2-[4-amino-3-(4-chloro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCc1cc(-c2nn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc(N)c23)ccc1Cl
InChIInChI=1S/C17H18ClN5O4/c1-7-4-8(2-3-9(7)18)12-11-15(19)20-6-21-16(11)23(22-12)17-14(26)13(25)10(5-24)27-17/h2-4,6,10,13-14,17,24-26H,5H2,1H3,(H2,19,20,21)/t10-,13-,14-,17-/m1/s1
InChIKeyUVQPSRUSHIDBJT-IWCJZZDYSA-N
MW391.82 g/mol
LogP0.65
Rot. Bonds3

About (2R,3R,4S,5R)-2-[4-amino-3-(4-chloro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[4-amino-3-(4-chloro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 164625228) has the molecular formula C17H18ClN5O4 and a molecular weight of 391.82 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[4-amino-3-(4-chloro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[4-amino-3-(4-chloro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID164625228
Molecular FormulaC17H18ClN5O4
Molecular Weight391.82 g/mol
Exact Mass391.10
IUPAC Name(2R,3R,4S,5R)-2-[4-amino-3-(4-chloro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCc1cc(-c2nn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc(N)c23)ccc1Cl
InChIInChI=1S/C17H18ClN5O4/c1-7-4-8(2-3-9(7)18)12-11-15(19)20-6-21-16(11)23(22-12)17-14(26)13(25)10(5-24)27-17/h2-4,6,10,13-14,17,24-26H,5H2,1H3,(H2,19,20,21)/t10-,13-,14-,17-/m1/s1
InChIKeyUVQPSRUSHIDBJT-IWCJZZDYSA-N
XLogP0.65
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5R)-2-[4-amino-3-(4-chloro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol 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
(2R,3R,5R)-2-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 134500487
(2R,3R,4S,5R)-2-(4-amino-3-prop-1-en-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 164618845
(2R,3R,4S,5R)-2-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 164609608
4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile
CID 46874991
2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90960468
(2R,3R,4S,5R)-2-[4-amino-3-(difluoromethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 134500462
(2R,3R,4S,5R)-2-[4-amino-3-[(E)-2-phenylethenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 164619965
methyl 3-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate
CID 90821417
(3R,4S,5S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol
CID 46876059
(2R,5R)-2-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 70837587
2-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 75292902

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[4-amino-3-(4-chloro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[4-amino-3-(4-chloro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 164625228) is (2R,3R,4S,5R)-2-[4-amino-3-(4-chloro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[4-amino-3-(4-chloro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[4-amino-3-(4-chloro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Cc1cc(-c2nn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc(N)c23)ccc1Cl.
What is the InChIKey of (2R,3R,4S,5R)-2-[4-amino-3-(4-chloro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is UVQPSRUSHIDBJT-IWCJZZDYSA-N. The full InChI is InChI=1S/C17H18ClN5O4/c1-7-4-8(2-3-9(7)18)12-11-15(19)20-6-21-16(11)23(22-12)17-14(26)13(25)10(5-24)27-17/h2-4,6,10,13-14,17,24-26H,5H2,1H3,(H2,19,20,21)/t10-,13-,14-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[4-amino-3-(4-chloro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[4-amino-3-(4-chloro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 391.82 g/mol, XLogP of 0.65, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[4-amino-3-(4-chloro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 164625228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).