(2R,3R)-2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-(phosphorosomethoxymethyl)oxolan-3-ol

C12H16N5O4P — CID 155023162

IUPAC(2R,3R)-2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-(phosphorosomethoxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1cnn2C[C@H]1OC(COCP=O)C[C@H]1O
InChIInChI=1S/C12H16N5O4P/c13-11-8-2-16-17(12(8)15-5-14-11)3-10-9(18)1-7(21-10)4-20-6-22-19/h2,5,7,9-10,18H,1,3-4,6H2,(H2,13,14,15)/t7?,9-,10-/m1/s1
InChIKeyVBHJPYSXZVJFLR-RWBYNWAKSA-N
MW325.27 g/mol
LogP0.19
Rot. Bonds6

About (2R,3R)-2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-(phosphorosomethoxymethyl)oxolan-3-ol

(2R,3R)-2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-(phosphorosomethoxymethyl)oxolan-3-ol (PubChem CID 155023162) has the molecular formula C12H16N5O4P and a molecular weight of 325.27 g/mol. Its IUPAC name is (2R,3R)-2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-(phosphorosomethoxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R)-2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-(phosphorosomethoxymethyl)oxolan-3-ol
PubChem CID155023162
Molecular FormulaC12H16N5O4P
Molecular Weight325.27 g/mol
Exact Mass325.09
IUPAC Name(2R,3R)-2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-(phosphorosomethoxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1cnn2C[C@H]1OC(COCP=O)C[C@H]1O
InChIInChI=1S/C12H16N5O4P/c13-11-8-2-16-17(12(8)15-5-14-11)3-10-9(18)1-7(21-10)4-20-6-22-19/h2,5,7,9-10,18H,1,3-4,6H2,(H2,13,14,15)/t7?,9-,10-/m1/s1
InChIKeyVBHJPYSXZVJFLR-RWBYNWAKSA-N
XLogP0.19
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(6-aminopurin-9-yl)-5-(phosphorosomethoxymethyl)oxolan-3-ol
CID 175453370
(2R,3S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 14188467
(1S,2R,3S,4R)-4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)cyclopentane-1,2,3-triol
CID 10243872
2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethoxymethylphosphonic acid
CID 513623
(2R)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)cyclobutan-1-ol
CID 59796188
[[(2R,3S,5R)-5-[(6-aminopurin-9-yl)methyl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138660451
1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 141177025
1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 71226198
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 14823978
4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)cyclopent-2-en-1-ol
CID 46741392
(1R,4S)-4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)cyclopent-2-en-1-ol
CID 10584870
6-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 584565

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-(phosphorosomethoxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R)-2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-(phosphorosomethoxymethyl)oxolan-3-ol (CID 155023162) is (2R,3R)-2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-(phosphorosomethoxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R)-2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-(phosphorosomethoxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R)-2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-(phosphorosomethoxymethyl)oxolan-3-ol is Nc1ncnc2c1cnn2C[C@H]1OC(COCP=O)C[C@H]1O.
What is the InChIKey of (2R,3R)-2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-(phosphorosomethoxymethyl)oxolan-3-ol?
The InChIKey is VBHJPYSXZVJFLR-RWBYNWAKSA-N. The full InChI is InChI=1S/C12H16N5O4P/c13-11-8-2-16-17(12(8)15-5-14-11)3-10-9(18)1-7(21-10)4-20-6-22-19/h2,5,7,9-10,18H,1,3-4,6H2,(H2,13,14,15)/t7?,9-,10-/m1/s1.
What are the key properties of (2R,3R)-2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-(phosphorosomethoxymethyl)oxolan-3-ol?
(2R,3R)-2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-(phosphorosomethoxymethyl)oxolan-3-ol has a molecular weight of 325.27 g/mol, XLogP of 0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-(phosphorosomethoxymethyl)oxolan-3-ol is sourced from PubChem (CID 155023162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).