1-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)propane-1,2,3-triol

C8H11N5O3 — CID 170818088

IUPAC1-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)propane-1,2,3-triol
SMILESNc1ncnc2n[nH]c(C(O)C(O)CO)c12
InChIInChI=1S/C8H11N5O3/c9-7-4-5(6(16)3(15)1-14)12-13-8(4)11-2-10-7/h2-3,6,14-16H,1H2,(H3,9,10,11,12,13)
InChIKeyXSJGBEFLLWTBNS-UHFFFAOYSA-N
MW225.21 g/mol
LogP-1.68
Rot. Bonds3

About 1-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)propane-1,2,3-triol

1-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)propane-1,2,3-triol (PubChem CID 170818088) has the molecular formula C8H11N5O3 and a molecular weight of 225.21 g/mol. Its IUPAC name is 1-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)propane-1,2,3-triol.

Molecular Properties

Compound Name1-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)propane-1,2,3-triol
PubChem CID170818088
Molecular FormulaC8H11N5O3
Molecular Weight225.21 g/mol
Exact Mass225.09
IUPAC Name1-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)propane-1,2,3-triol
SMILESNc1ncnc2n[nH]c(C(O)C(O)CO)c12
InChIInChI=1S/C8H11N5O3/c9-7-4-5(6(16)3(15)1-14)12-13-8(4)11-2-10-7/h2-3,6,14-16H,1H2,(H3,9,10,11,12,13)
InChIKeyXSJGBEFLLWTBNS-UHFFFAOYSA-N
XLogP-1.68
TPSA141.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 5-1.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)propane-1,2,3-triol?
The IUPAC name of 1-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)propane-1,2,3-triol (CID 170818088) is 1-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)propane-1,2,3-triol.
What is the SMILES notation for 1-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)propane-1,2,3-triol?
The canonical SMILES for 1-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)propane-1,2,3-triol is Nc1ncnc2n[nH]c(C(O)C(O)CO)c12.
What is the InChIKey of 1-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)propane-1,2,3-triol?
The InChIKey is XSJGBEFLLWTBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O3/c9-7-4-5(6(16)3(15)1-14)12-13-8(4)11-2-10-7/h2-3,6,14-16H,1H2,(H3,9,10,11,12,13).
What are the key properties of 1-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)propane-1,2,3-triol?
1-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)propane-1,2,3-triol has a molecular weight of 225.21 g/mol, XLogP of -1.68, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)propane-1,2,3-triol is sourced from PubChem (CID 170818088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).