4-(hydroxymethyl)-1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)azepan-4-ol

C13H18N4O2 — CID 138386563

IUPAC4-(hydroxymethyl)-1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)azepan-4-ol
SMILESOCC1(O)CCCN(c2ncnc3cc[nH]c23)CC1
InChIInChI=1S/C13H18N4O2/c18-8-13(19)3-1-6-17(7-4-13)12-11-10(2-5-14-11)15-9-16-12/h2,5,9,14,18-19H,1,3-4,6-8H2
InChIKeyNHHWLQWKCXFJBJ-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.67
Rot. Bonds2

About 4-(hydroxymethyl)-1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)azepan-4-ol

4-(hydroxymethyl)-1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)azepan-4-ol (PubChem CID 138386563) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-(hydroxymethyl)-1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)azepan-4-ol.

Molecular Properties

Compound Name4-(hydroxymethyl)-1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)azepan-4-ol
PubChem CID138386563
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name4-(hydroxymethyl)-1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)azepan-4-ol
SMILESOCC1(O)CCCN(c2ncnc3cc[nH]c23)CC1
InChIInChI=1S/C13H18N4O2/c18-8-13(19)3-1-6-17(7-4-13)12-11-10(2-5-14-11)15-9-16-12/h2,5,9,14,18-19H,1,3-4,6-8H2
InChIKeyNHHWLQWKCXFJBJ-UHFFFAOYSA-N
XLogP0.67
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-(hydroxymethyl)-1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)azepan-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)azepan-4-ol?
The IUPAC name of 4-(hydroxymethyl)-1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)azepan-4-ol (CID 138386563) is 4-(hydroxymethyl)-1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)azepan-4-ol.
What is the SMILES notation for 4-(hydroxymethyl)-1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)azepan-4-ol?
The canonical SMILES for 4-(hydroxymethyl)-1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)azepan-4-ol is OCC1(O)CCCN(c2ncnc3cc[nH]c23)CC1.
What is the InChIKey of 4-(hydroxymethyl)-1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)azepan-4-ol?
The InChIKey is NHHWLQWKCXFJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c18-8-13(19)3-1-6-17(7-4-13)12-11-10(2-5-14-11)15-9-16-12/h2,5,9,14,18-19H,1,3-4,6-8H2.
What are the key properties of 4-(hydroxymethyl)-1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)azepan-4-ol?
4-(hydroxymethyl)-1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)azepan-4-ol has a molecular weight of 262.31 g/mol, XLogP of 0.67, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)azepan-4-ol is sourced from PubChem (CID 138386563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).