6-amino-9-[5-(oxan-4-ylmethylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one

C21H36N6O3 — CID 44815650

IUPAC6-amino-9-[5-(oxan-4-ylmethylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one
SMILESCCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCNCC3CCOCC3)c2n1
InChIInChI=1S/C21H36N6O3/c1-3-7-15(2)30-20-25-18(22)17-19(26-20)27(21(28)24-17)11-6-4-5-10-23-14-16-8-12-29-13-9-16/h15-16,23H,3-14H2,1-2H3,(H,24,28)(H2,22,25,26)/t15-/m0/s1
InChIKeyZUHJYQLNFQOHDH-HNNXBMFYSA-N
MW420.56 g/mol
LogP2.46
Rot. Bonds12

About 6-amino-9-[5-(oxan-4-ylmethylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one

6-amino-9-[5-(oxan-4-ylmethylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one (PubChem CID 44815650) has the molecular formula C21H36N6O3 and a molecular weight of 420.56 g/mol. Its IUPAC name is 6-amino-9-[5-(oxan-4-ylmethylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[5-(oxan-4-ylmethylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one
PubChem CID44815650
Molecular FormulaC21H36N6O3
Molecular Weight420.56 g/mol
Exact Mass420.28
IUPAC Name6-amino-9-[5-(oxan-4-ylmethylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one
SMILESCCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCNCC3CCOCC3)c2n1
InChIInChI=1S/C21H36N6O3/c1-3-7-15(2)30-20-25-18(22)17-19(26-20)27(21(28)24-17)11-6-4-5-10-23-14-16-8-12-29-13-9-16/h15-16,23H,3-14H2,1-2H3,(H,24,28)(H2,22,25,26)/t15-/m0/s1
InChIKeyZUHJYQLNFQOHDH-HNNXBMFYSA-N
XLogP2.46
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-amino-9-[5-(oxan-4-ylmethylamino)pentyl]-2-[(2S)-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-[5-(oxan-4-ylmethylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one?
The IUPAC name of 6-amino-9-[5-(oxan-4-ylmethylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one (CID 44815650) is 6-amino-9-[5-(oxan-4-ylmethylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[5-(oxan-4-ylmethylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[5-(oxan-4-ylmethylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one is CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCNCC3CCOCC3)c2n1.
What is the InChIKey of 6-amino-9-[5-(oxan-4-ylmethylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one?
The InChIKey is ZUHJYQLNFQOHDH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H36N6O3/c1-3-7-15(2)30-20-25-18(22)17-19(26-20)27(21(28)24-17)11-6-4-5-10-23-14-16-8-12-29-13-9-16/h15-16,23H,3-14H2,1-2H3,(H,24,28)(H2,22,25,26)/t15-/m0/s1.
What are the key properties of 6-amino-9-[5-(oxan-4-ylmethylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one?
6-amino-9-[5-(oxan-4-ylmethylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one has a molecular weight of 420.56 g/mol, XLogP of 2.46, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[5-(oxan-4-ylmethylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one is sourced from PubChem (CID 44815650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).