6-amino-9-[3-(oxan-4-yl)propyl]-2-[(2R)-pentan-2-yl]oxy-7H-purin-8-one

C18H29N5O3 — CID 25024571

IUPAC6-amino-9-[3-(oxan-4-yl)propyl]-2-[(2R)-pentan-2-yl]oxy-7H-purin-8-one
SMILESCCC[C@@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCC3CCOCC3)c2n1
InChIInChI=1S/C18H29N5O3/c1-3-5-12(2)26-17-21-15(19)14-16(22-17)23(18(24)20-14)9-4-6-13-7-10-25-11-8-13/h12-13H,3-11H2,1-2H3,(H,20,24)(H2,19,21,22)/t12-/m1/s1
InChIKeyXUNFGEVHELTCFQ-GFCCVEGCSA-N
MW363.46 g/mol
LogP2.48
Rot. Bonds8

About 6-amino-9-[3-(oxan-4-yl)propyl]-2-[(2R)-pentan-2-yl]oxy-7H-purin-8-one

6-amino-9-[3-(oxan-4-yl)propyl]-2-[(2R)-pentan-2-yl]oxy-7H-purin-8-one (PubChem CID 25024571) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 6-amino-9-[3-(oxan-4-yl)propyl]-2-[(2R)-pentan-2-yl]oxy-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[3-(oxan-4-yl)propyl]-2-[(2R)-pentan-2-yl]oxy-7H-purin-8-one
PubChem CID25024571
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Name6-amino-9-[3-(oxan-4-yl)propyl]-2-[(2R)-pentan-2-yl]oxy-7H-purin-8-one
SMILESCCC[C@@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCC3CCOCC3)c2n1
InChIInChI=1S/C18H29N5O3/c1-3-5-12(2)26-17-21-15(19)14-16(22-17)23(18(24)20-14)9-4-6-13-7-10-25-11-8-13/h12-13H,3-11H2,1-2H3,(H,20,24)(H2,19,21,22)/t12-/m1/s1
InChIKeyXUNFGEVHELTCFQ-GFCCVEGCSA-N
XLogP2.48
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-amino-9-[3-(oxan-4-yl)propyl]-2-[(2R)-pentan-2-yl]oxy-7H-purin-8-one 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 6-amino-9-[3-(oxan-4-yl)propyl]-2-[(2R)-pentan-2-yl]oxy-7H-purin-8-one?
The IUPAC name of 6-amino-9-[3-(oxan-4-yl)propyl]-2-[(2R)-pentan-2-yl]oxy-7H-purin-8-one (CID 25024571) is 6-amino-9-[3-(oxan-4-yl)propyl]-2-[(2R)-pentan-2-yl]oxy-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[3-(oxan-4-yl)propyl]-2-[(2R)-pentan-2-yl]oxy-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[3-(oxan-4-yl)propyl]-2-[(2R)-pentan-2-yl]oxy-7H-purin-8-one is CCC[C@@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCC3CCOCC3)c2n1.
What is the InChIKey of 6-amino-9-[3-(oxan-4-yl)propyl]-2-[(2R)-pentan-2-yl]oxy-7H-purin-8-one?
The InChIKey is XUNFGEVHELTCFQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-3-5-12(2)26-17-21-15(19)14-16(22-17)23(18(24)20-14)9-4-6-13-7-10-25-11-8-13/h12-13H,3-11H2,1-2H3,(H,20,24)(H2,19,21,22)/t12-/m1/s1.
What are the key properties of 6-amino-9-[3-(oxan-4-yl)propyl]-2-[(2R)-pentan-2-yl]oxy-7H-purin-8-one?
6-amino-9-[3-(oxan-4-yl)propyl]-2-[(2R)-pentan-2-yl]oxy-7H-purin-8-one has a molecular weight of 363.46 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[3-(oxan-4-yl)propyl]-2-[(2R)-pentan-2-yl]oxy-7H-purin-8-one is sourced from PubChem (CID 25024571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).