1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3-[4-(hydroxymethyl)phenyl]azetidin-3-ol

C20H19N7O2 — CID 155102828

IUPAC1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3-[4-(hydroxymethyl)phenyl]azetidin-3-ol
SMILESNc1nc(N2CC(O)(c3ccc(CO)cc3)C2)nc2c1ncn2-c1ccncc1
InChIInChI=1S/C20H19N7O2/c21-17-16-18(27(12-23-16)15-5-7-22-8-6-15)25-19(24-17)26-10-20(29,11-26)14-3-1-13(9-28)2-4-14/h1-8,12,28-29H,9-11H2,(H2,21,24,25)
InChIKeyIQDKKIOEYGAEFC-UHFFFAOYSA-N
MW389.42 g/mol
LogP0.99
Rot. Bonds4

About 1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3-[4-(hydroxymethyl)phenyl]azetidin-3-ol

1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3-[4-(hydroxymethyl)phenyl]azetidin-3-ol (PubChem CID 155102828) has the molecular formula C20H19N7O2 and a molecular weight of 389.42 g/mol. Its IUPAC name is 1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3-[4-(hydroxymethyl)phenyl]azetidin-3-ol.

Molecular Properties

Compound Name1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3-[4-(hydroxymethyl)phenyl]azetidin-3-ol
PubChem CID155102828
Molecular FormulaC20H19N7O2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Name1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3-[4-(hydroxymethyl)phenyl]azetidin-3-ol
SMILESNc1nc(N2CC(O)(c3ccc(CO)cc3)C2)nc2c1ncn2-c1ccncc1
InChIInChI=1S/C20H19N7O2/c21-17-16-18(27(12-23-16)15-5-7-22-8-6-15)25-19(24-17)26-10-20(29,11-26)14-3-1-13(9-28)2-4-14/h1-8,12,28-29H,9-11H2,(H2,21,24,25)
InChIKeyIQDKKIOEYGAEFC-UHFFFAOYSA-N
XLogP0.99
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3-[4-(hydroxymethyl)phenyl]azetidin-3-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 1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3-[4-(hydroxymethyl)phenyl]azetidin-3-ol?
The IUPAC name of 1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3-[4-(hydroxymethyl)phenyl]azetidin-3-ol (CID 155102828) is 1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3-[4-(hydroxymethyl)phenyl]azetidin-3-ol.
What is the SMILES notation for 1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3-[4-(hydroxymethyl)phenyl]azetidin-3-ol?
The canonical SMILES for 1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3-[4-(hydroxymethyl)phenyl]azetidin-3-ol is Nc1nc(N2CC(O)(c3ccc(CO)cc3)C2)nc2c1ncn2-c1ccncc1.
What is the InChIKey of 1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3-[4-(hydroxymethyl)phenyl]azetidin-3-ol?
The InChIKey is IQDKKIOEYGAEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O2/c21-17-16-18(27(12-23-16)15-5-7-22-8-6-15)25-19(24-17)26-10-20(29,11-26)14-3-1-13(9-28)2-4-14/h1-8,12,28-29H,9-11H2,(H2,21,24,25).
What are the key properties of 1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3-[4-(hydroxymethyl)phenyl]azetidin-3-ol?
1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3-[4-(hydroxymethyl)phenyl]azetidin-3-ol has a molecular weight of 389.42 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3-[4-(hydroxymethyl)phenyl]azetidin-3-ol is sourced from PubChem (CID 155102828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).