2-(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol

C12H16N4O3 — CID 123650804

IUPAC2-(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESNc1nccc2c(C3NC(CO)C(O)C3O)c[nH]c12
InChIInChI=1S/C12H16N4O3/c13-12-9-5(1-2-14-12)6(3-15-9)8-11(19)10(18)7(4-17)16-8/h1-3,7-8,10-11,15-19H,4H2,(H2,13,14)
InChIKeyOZHDWCVZVOGDOM-UHFFFAOYSA-N
MW264.29 g/mol
LogP-1.13
Rot. Bonds2

About 2-(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol

2-(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 123650804) has the molecular formula C12H16N4O3 and a molecular weight of 264.29 g/mol. Its IUPAC name is 2-(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name2-(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID123650804
Molecular FormulaC12H16N4O3
Molecular Weight264.29 g/mol
Exact Mass264.12
IUPAC Name2-(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESNc1nccc2c(C3NC(CO)C(O)C3O)c[nH]c12
InChIInChI=1S/C12H16N4O3/c13-12-9-5(1-2-14-12)6(3-15-9)8-11(19)10(18)7(4-17)16-8/h1-3,7-8,10-11,15-19H,4H2,(H2,13,14)
InChIKeyOZHDWCVZVOGDOM-UHFFFAOYSA-N
XLogP-1.13
TPSA127.42 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.29
LogP ≤ 5-1.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of 2-(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol (CID 123650804) is 2-(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for 2-(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for 2-(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol is Nc1nccc2c(C3NC(CO)C(O)C3O)c[nH]c12.
What is the InChIKey of 2-(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is OZHDWCVZVOGDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c13-12-9-5(1-2-14-12)6(3-15-9)8-11(19)10(18)7(4-17)16-8/h1-3,7-8,10-11,15-19H,4H2,(H2,13,14).
What are the key properties of 2-(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
2-(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 264.29 g/mol, XLogP of -1.13, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 123650804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).