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

C20H34N6O3 — CID 44623938

IUPAC6-amino-9-[5-(oxan-4-ylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one
SMILESCCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCNC3CCOCC3)c2n1
InChIInChI=1S/C20H34N6O3/c1-3-7-14(2)29-19-24-17(21)16-18(25-19)26(20(27)23-16)11-6-4-5-10-22-15-8-12-28-13-9-15/h14-15,22H,3-13H2,1-2H3,(H,23,27)(H2,21,24,25)/t14-/m0/s1
InChIKeyXJCIZBZBQFLARG-AWEZNQCLSA-N
MW406.53 g/mol
LogP2.21
Rot. Bonds11

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

6-amino-9-[5-(oxan-4-ylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one (PubChem CID 44623938) has the molecular formula C20H34N6O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 6-amino-9-[5-(oxan-4-ylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[5-(oxan-4-ylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one
PubChem CID44623938
Molecular FormulaC20H34N6O3
Molecular Weight406.53 g/mol
Exact Mass406.27
IUPAC Name6-amino-9-[5-(oxan-4-ylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one
SMILESCCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCNC3CCOCC3)c2n1
InChIInChI=1S/C20H34N6O3/c1-3-7-14(2)29-19-24-17(21)16-18(25-19)26(20(27)23-16)11-6-4-5-10-22-15-8-12-28-13-9-15/h14-15,22H,3-13H2,1-2H3,(H,23,27)(H2,21,24,25)/t14-/m0/s1
InChIKeyXJCIZBZBQFLARG-AWEZNQCLSA-N
XLogP2.21
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.21
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-ylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one with MolForge

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Related Compounds

6-amino-9-[5-(oxan-4-ylmethylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one
CID 44815650
6-amino-9-[3-(oxan-4-yl)propyl]-2-[(2R)-pentan-2-yl]oxy-7H-purin-8-one
CID 25024571
6-amino-2-pentan-2-yloxy-9-(5-piperazin-1-ylpentyl)-7H-purin-8-one
CID 77243574
6-amino-9-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one
CID 146188153
6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one
CID 143113056
6-amino-2-butoxy-9-[3-[[(3R)-oxolan-3-yl]methylamino]propyl]-7H-purin-8-one
CID 68575201
6-amino-9-(oxolan-3-ylmethyl)-2-propoxy-7H-purin-8-one
CID 67314393
2-butyl-3-[6-(oxan-4-ylamino)hexyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine;dihydrochloride
CID 164855564
6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one
CID 67181623
6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one
CID 67233137
6-amino-2-butoxy-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one
CID 156596133
6-amino-2-butoxy-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one
CID 25026555

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[5-(oxan-4-ylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one?
The IUPAC name of 6-amino-9-[5-(oxan-4-ylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one (CID 44623938) is 6-amino-9-[5-(oxan-4-ylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[5-(oxan-4-ylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[5-(oxan-4-ylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one is CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCNC3CCOCC3)c2n1.
What is the InChIKey of 6-amino-9-[5-(oxan-4-ylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one?
The InChIKey is XJCIZBZBQFLARG-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H34N6O3/c1-3-7-14(2)29-19-24-17(21)16-18(25-19)26(20(27)23-16)11-6-4-5-10-22-15-8-12-28-13-9-15/h14-15,22H,3-13H2,1-2H3,(H,23,27)(H2,21,24,25)/t14-/m0/s1.
What are the key properties of 6-amino-9-[5-(oxan-4-ylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one?
6-amino-9-[5-(oxan-4-ylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one has a molecular weight of 406.53 g/mol, XLogP of 2.21, 11 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-ylamino)pentyl]-2-[(2S)-pentan-2-yl]oxy-7H-purin-8-one is sourced from PubChem (CID 44623938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).