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

C8H9ClN4O3 — CID 170818046

IUPAC1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)propane-1,2,3-triol
SMILESOCC(O)C(O)c1[nH]nc2ncnc(Cl)c12
InChIInChI=1S/C8H9ClN4O3/c9-7-4-5(6(16)3(15)1-14)12-13-8(4)11-2-10-7/h2-3,6,14-16H,1H2,(H,10,11,12,13)
InChIKeyZTIWUMWSBSHVRY-UHFFFAOYSA-N
MW244.64 g/mol
LogP-0.61
Rot. Bonds3

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

1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)propane-1,2,3-triol (PubChem CID 170818046) has the molecular formula C8H9ClN4O3 and a molecular weight of 244.64 g/mol. Its IUPAC name is 1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)propane-1,2,3-triol.

Molecular Properties

Compound Name1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)propane-1,2,3-triol
PubChem CID170818046
Molecular FormulaC8H9ClN4O3
Molecular Weight244.64 g/mol
Exact Mass244.04
IUPAC Name1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)propane-1,2,3-triol
SMILESOCC(O)C(O)c1[nH]nc2ncnc(Cl)c12
InChIInChI=1S/C8H9ClN4O3/c9-7-4-5(6(16)3(15)1-14)12-13-8(4)11-2-10-7/h2-3,6,14-16H,1H2,(H,10,11,12,13)
InChIKeyZTIWUMWSBSHVRY-UHFFFAOYSA-N
XLogP-0.61
TPSA115.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.64
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)propane-1,2,3-triol?
The IUPAC name of 1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)propane-1,2,3-triol (CID 170818046) is 1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)propane-1,2,3-triol.
What is the SMILES notation for 1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)propane-1,2,3-triol?
The canonical SMILES for 1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)propane-1,2,3-triol is OCC(O)C(O)c1[nH]nc2ncnc(Cl)c12.
What is the InChIKey of 1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)propane-1,2,3-triol?
The InChIKey is ZTIWUMWSBSHVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4O3/c9-7-4-5(6(16)3(15)1-14)12-13-8(4)11-2-10-7/h2-3,6,14-16H,1H2,(H,10,11,12,13).
What are the key properties of 1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)propane-1,2,3-triol?
1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)propane-1,2,3-triol has a molecular weight of 244.64 g/mol, XLogP of -0.61, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)propane-1,2,3-triol is sourced from PubChem (CID 170818046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).