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

C12H13N5O4 — CID 134500487

IUPAC(2R,3R,5R)-2-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC#Cc1nn([C@@H]2O[C@H](CO)C(O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C12H13N5O4/c1-2-5-7-10(13)14-4-15-11(7)17(16-5)12-9(20)8(19)6(3-18)21-12/h1,4,6,8-9,12,18-20H,3H2,(H2,13,14,15)/t6-,8?,9-,12-/m1/s1
InChIKeyCJIZQYFKBIYSDE-ITDQULNMSA-N
MW291.27 g/mol
LogP-2.00
Rot. Bonds2

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

(2R,3R,5R)-2-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 134500487) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is (2R,3R,5R)-2-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,5R)-2-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID134500487
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name(2R,3R,5R)-2-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC#Cc1nn([C@@H]2O[C@H](CO)C(O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C12H13N5O4/c1-2-5-7-10(13)14-4-15-11(7)17(16-5)12-9(20)8(19)6(3-18)21-12/h1,4,6,8-9,12,18-20H,3H2,(H2,13,14,15)/t6-,8?,9-,12-/m1/s1
InChIKeyCJIZQYFKBIYSDE-ITDQULNMSA-N
XLogP-2.00
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 5-2.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3R,5R)-2-(4-amino-3-ethynylpyrazolo[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

4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile
CID 46874991
(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,4S,5R)-2-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 164609608
(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-(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
(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
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,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R)-2-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,5R)-2-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 134500487) is (2R,3R,5R)-2-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,5R)-2-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,5R)-2-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is C#Cc1nn([C@@H]2O[C@H](CO)C(O)[C@H]2O)c2ncnc(N)c12.
What is the InChIKey of (2R,3R,5R)-2-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is CJIZQYFKBIYSDE-ITDQULNMSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-2-5-7-10(13)14-4-15-11(7)17(16-5)12-9(20)8(19)6(3-18)21-12/h1,4,6,8-9,12,18-20H,3H2,(H2,13,14,15)/t6-,8?,9-,12-/m1/s1.
What are the key properties of (2R,3R,5R)-2-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,5R)-2-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 291.27 g/mol, XLogP of -2.00, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R)-2-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 134500487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).