4-amino-1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)butane-1,2-diol

C9H12ClN5O2 — CID 171881453

IUPAC4-amino-1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)butane-1,2-diol
SMILESNCCC(O)C(O)c1[nH]nc2ncnc(Cl)c12
InChIInChI=1S/C9H12ClN5O2/c10-8-5-6(7(17)4(16)1-2-11)14-15-9(5)13-3-12-8/h3-4,7,16-17H,1-2,11H2,(H,12,13,14,15)
InChIKeyBAWBGPQUGVDNEL-UHFFFAOYSA-N
MW257.68 g/mol
LogP-0.25
Rot. Bonds4

About 4-amino-1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)butane-1,2-diol

4-amino-1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)butane-1,2-diol (PubChem CID 171881453) has the molecular formula C9H12ClN5O2 and a molecular weight of 257.68 g/mol. Its IUPAC name is 4-amino-1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)butane-1,2-diol.

Molecular Properties

Compound Name4-amino-1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)butane-1,2-diol
PubChem CID171881453
Molecular FormulaC9H12ClN5O2
Molecular Weight257.68 g/mol
Exact Mass257.07
IUPAC Name4-amino-1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)butane-1,2-diol
SMILESNCCC(O)C(O)c1[nH]nc2ncnc(Cl)c12
InChIInChI=1S/C9H12ClN5O2/c10-8-5-6(7(17)4(16)1-2-11)14-15-9(5)13-3-12-8/h3-4,7,16-17H,1-2,11H2,(H,12,13,14,15)
InChIKeyBAWBGPQUGVDNEL-UHFFFAOYSA-N
XLogP-0.25
TPSA120.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)butane-1,2-diol?
The IUPAC name of 4-amino-1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)butane-1,2-diol (CID 171881453) is 4-amino-1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)butane-1,2-diol.
What is the SMILES notation for 4-amino-1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)butane-1,2-diol?
The canonical SMILES for 4-amino-1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)butane-1,2-diol is NCCC(O)C(O)c1[nH]nc2ncnc(Cl)c12.
What is the InChIKey of 4-amino-1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)butane-1,2-diol?
The InChIKey is BAWBGPQUGVDNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5O2/c10-8-5-6(7(17)4(16)1-2-11)14-15-9(5)13-3-12-8/h3-4,7,16-17H,1-2,11H2,(H,12,13,14,15).
What are the key properties of 4-amino-1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)butane-1,2-diol?
4-amino-1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)butane-1,2-diol has a molecular weight of 257.68 g/mol, XLogP of -0.25, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)butane-1,2-diol is sourced from PubChem (CID 171881453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).