6-amino-2-[(2S)-pentan-2-yl]oxy-9-(5-piperidin-1-ylpentyl)-7H-purin-8-one

C20H34N6O2 — CID 44623937

IUPAC6-amino-2-[(2S)-pentan-2-yl]oxy-9-(5-piperidin-1-ylpentyl)-7H-purin-8-one
SMILESCCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1
InChIInChI=1S/C20H34N6O2/c1-3-10-15(2)28-19-23-17(21)16-18(24-19)26(20(27)22-16)14-9-5-8-13-25-11-6-4-7-12-25/h15H,3-14H2,1-2H3,(H,22,27)(H2,21,23,24)/t15-/m0/s1
InChIKeyLFMPVTVPXHNXOT-HNNXBMFYSA-N
MW390.53 g/mol
LogP2.93
Rot. Bonds10

About 6-amino-2-[(2S)-pentan-2-yl]oxy-9-(5-piperidin-1-ylpentyl)-7H-purin-8-one

6-amino-2-[(2S)-pentan-2-yl]oxy-9-(5-piperidin-1-ylpentyl)-7H-purin-8-one (PubChem CID 44623937) has the molecular formula C20H34N6O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 6-amino-2-[(2S)-pentan-2-yl]oxy-9-(5-piperidin-1-ylpentyl)-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-[(2S)-pentan-2-yl]oxy-9-(5-piperidin-1-ylpentyl)-7H-purin-8-one
PubChem CID44623937
Molecular FormulaC20H34N6O2
Molecular Weight390.53 g/mol
Exact Mass390.27
IUPAC Name6-amino-2-[(2S)-pentan-2-yl]oxy-9-(5-piperidin-1-ylpentyl)-7H-purin-8-one
SMILESCCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1
InChIInChI=1S/C20H34N6O2/c1-3-10-15(2)28-19-23-17(21)16-18(24-19)26(20(27)22-16)14-9-5-8-13-25-11-6-4-7-12-25/h15H,3-14H2,1-2H3,(H,22,27)(H2,21,23,24)/t15-/m0/s1
InChIKeyLFMPVTVPXHNXOT-HNNXBMFYSA-N
XLogP2.93
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(2S)-pentan-2-yl]oxy-9-(5-piperidin-1-ylpentyl)-7H-purin-8-one?
The IUPAC name of 6-amino-2-[(2S)-pentan-2-yl]oxy-9-(5-piperidin-1-ylpentyl)-7H-purin-8-one (CID 44623937) is 6-amino-2-[(2S)-pentan-2-yl]oxy-9-(5-piperidin-1-ylpentyl)-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-[(2S)-pentan-2-yl]oxy-9-(5-piperidin-1-ylpentyl)-7H-purin-8-one?
The canonical SMILES for 6-amino-2-[(2S)-pentan-2-yl]oxy-9-(5-piperidin-1-ylpentyl)-7H-purin-8-one is CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1.
What is the InChIKey of 6-amino-2-[(2S)-pentan-2-yl]oxy-9-(5-piperidin-1-ylpentyl)-7H-purin-8-one?
The InChIKey is LFMPVTVPXHNXOT-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H34N6O2/c1-3-10-15(2)28-19-23-17(21)16-18(24-19)26(20(27)22-16)14-9-5-8-13-25-11-6-4-7-12-25/h15H,3-14H2,1-2H3,(H,22,27)(H2,21,23,24)/t15-/m0/s1.
What are the key properties of 6-amino-2-[(2S)-pentan-2-yl]oxy-9-(5-piperidin-1-ylpentyl)-7H-purin-8-one?
6-amino-2-[(2S)-pentan-2-yl]oxy-9-(5-piperidin-1-ylpentyl)-7H-purin-8-one has a molecular weight of 390.53 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(2S)-pentan-2-yl]oxy-9-(5-piperidin-1-ylpentyl)-7H-purin-8-one is sourced from PubChem (CID 44623937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).