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

C14H17N7O4 — CID 164623854

IUPAC(2R,3R,4S,5R)-2-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCn1cc(-c2nn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc(N)c23)cn1
InChIInChI=1S/C14H17N7O4/c1-20-3-6(2-18-20)9-8-12(15)16-5-17-13(8)21(19-9)14-11(24)10(23)7(4-22)25-14/h2-3,5,7,10-11,14,22-24H,4H2,1H3,(H2,15,16,17)/t7-,10-,11-,14-/m1/s1
InChIKeyZZKZMGWWADXING-FRJWGUMJSA-N
MW347.34 g/mol
LogP-1.58
Rot. Bonds3

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

(2R,3R,4S,5R)-2-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 164623854) has the molecular formula C14H17N7O4 and a molecular weight of 347.34 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[4-amino-3-(1-methylpyrazol-4-yl)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-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID164623854
Molecular FormulaC14H17N7O4
Molecular Weight347.34 g/mol
Exact Mass347.13
IUPAC Name(2R,3R,4S,5R)-2-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCn1cc(-c2nn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc(N)c23)cn1
InChIInChI=1S/C14H17N7O4/c1-20-3-6(2-18-20)9-8-12(15)16-5-17-13(8)21(19-9)14-11(24)10(23)7(4-22)25-14/h2-3,5,7,10-11,14,22-24H,4H2,1H3,(H2,15,16,17)/t7-,10-,11-,14-/m1/s1
InChIKeyZZKZMGWWADXING-FRJWGUMJSA-N
XLogP-1.58
TPSA157.36 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.34
LogP ≤ 5-1.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4S,5R)-2-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-[6-Amino-2-(4-p-tolyl-pyrazol-1-yl)-purin-9-yl]-5-hydroxymethyl-tetrahydro-furan-3,4-diol
CID 9823602
(2R,3R,4S,5R)-2-[6-Amino-2-(1-benzyl-1H-pyrazol-4-yl)-purin-9-yl]-5-hydroxymethyl-tetrahydro-furan-3,4-diol
CID 9845174
(2R,3R,4S,5S)-2-Hydroxymethyl-5-(3-phenyl-4-phenylamino-pyrazolo[3,4-d]pyrimidin-1-yl)-tetrahydro-furan-3,4-diol
CID 11144253
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 44194500
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 44194501
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 44626760
(2R,3R,4R,5R)-5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyl-tetrahydrofuran-3-ol
CID 46182806
7-(2-C-methyl-beta-D-ribofuranosyl)-5-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 46182809
[[(2R,3R,4R,5R)-5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46186267
5-(1HPyrazol-3-yl)-7-|A-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 49784134
4-Amino-7-(beta-D-ribofuranosyl)-5-(1H-1,2,3-triazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 49784136
5-(1HPyrazol-4-yl)-7-|A-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 49784438

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[4-amino-3-(1-methylpyrazol-4-yl)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-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 164623854) is (2R,3R,4S,5R)-2-[4-amino-3-(1-methylpyrazol-4-yl)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-(1-methylpyrazol-4-yl)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-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Cn1cc(-c2nn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc(N)c23)cn1.
What is the InChIKey of (2R,3R,4S,5R)-2-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is ZZKZMGWWADXING-FRJWGUMJSA-N. The full InChI is InChI=1S/C14H17N7O4/c1-20-3-6(2-18-20)9-8-12(15)16-5-17-13(8)21(19-9)14-11(24)10(23)7(4-22)25-14/h2-3,5,7,10-11,14,22-24H,4H2,1H3,(H2,15,16,17)/t7-,10-,11-,14-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 347.34 g/mol, XLogP of -1.58, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 164623854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).