6-amino-2-(butylamino)-9-[3-(oxolan-2-ylmethylamino)propyl]-7H-purin-8-one

C17H29N7O2 — CID 67224012

IUPAC6-amino-2-(butylamino)-9-[3-(oxolan-2-ylmethylamino)propyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(CCCNCC3CCCO3)c2n1
InChIInChI=1S/C17H29N7O2/c1-2-3-8-20-16-22-14(18)13-15(23-16)24(17(25)21-13)9-5-7-19-11-12-6-4-10-26-12/h12,19H,2-11H2,1H3,(H,21,25)(H3,18,20,22,23)
InChIKeyJQRSVNWPLNOMAD-UHFFFAOYSA-N
MW363.47 g/mol
LogP1.07
Rot. Bonds10

About 6-amino-2-(butylamino)-9-[3-(oxolan-2-ylmethylamino)propyl]-7H-purin-8-one

6-amino-2-(butylamino)-9-[3-(oxolan-2-ylmethylamino)propyl]-7H-purin-8-one (PubChem CID 67224012) has the molecular formula C17H29N7O2 and a molecular weight of 363.47 g/mol. Its IUPAC name is 6-amino-2-(butylamino)-9-[3-(oxolan-2-ylmethylamino)propyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(butylamino)-9-[3-(oxolan-2-ylmethylamino)propyl]-7H-purin-8-one
PubChem CID67224012
Molecular FormulaC17H29N7O2
Molecular Weight363.47 g/mol
Exact Mass363.24
IUPAC Name6-amino-2-(butylamino)-9-[3-(oxolan-2-ylmethylamino)propyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(CCCNCC3CCCO3)c2n1
InChIInChI=1S/C17H29N7O2/c1-2-3-8-20-16-22-14(18)13-15(23-16)24(17(25)21-13)9-5-7-19-11-12-6-4-10-26-12/h12,19H,2-11H2,1H3,(H,21,25)(H3,18,20,22,23)
InChIKeyJQRSVNWPLNOMAD-UHFFFAOYSA-N
XLogP1.07
TPSA122.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-N-butyl-8-methoxy-9-[3-(oxolan-2-ylmethylamino)propyl]purine-2,6-diamine
CID 67211919
6-amino-2-(butylamino)-9-[4-(4-cyclopentylpiperazin-1-yl)butyl]-7H-purin-8-one
CID 67223599
6-amino-2-(butylamino)-9-[3-(4-tert-butylpiperazin-1-yl)propyl]-7H-purin-8-one
CID 67224146
2-N-butyl-8-methoxy-9-[3-[2-(oxolan-2-yl)ethylamino]propyl]purine-2,6-diamine
CID 67211731
6-amino-2-(butylamino)-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]-7H-purin-8-one
CID 67224926
6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one
CID 126630337
6-amino-9-[(4-aminophenyl)methyl]-2-(butylamino)-7H-purin-8-one
CID 86705213
6-amino-2-butoxy-9-[3-[[(3R)-oxolan-3-yl]methylamino]propyl]-7H-purin-8-one
CID 68575201
6-amino-2-butoxy-9-[2-(oxolan-2-ylmethoxy)ethyl]-7H-purin-8-one
CID 68610854
6-amino-2-(butylamino)-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 11646237
methyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate
CID 67263447
4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[3-[4-[3-(propylamino)propylamino]butylamino]propyl]benzamide
CID 122591537

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(butylamino)-9-[3-(oxolan-2-ylmethylamino)propyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(butylamino)-9-[3-(oxolan-2-ylmethylamino)propyl]-7H-purin-8-one (CID 67224012) is 6-amino-2-(butylamino)-9-[3-(oxolan-2-ylmethylamino)propyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(butylamino)-9-[3-(oxolan-2-ylmethylamino)propyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(butylamino)-9-[3-(oxolan-2-ylmethylamino)propyl]-7H-purin-8-one is CCCCNc1nc(N)c2[nH]c(=O)n(CCCNCC3CCCO3)c2n1.
What is the InChIKey of 6-amino-2-(butylamino)-9-[3-(oxolan-2-ylmethylamino)propyl]-7H-purin-8-one?
The InChIKey is JQRSVNWPLNOMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7O2/c1-2-3-8-20-16-22-14(18)13-15(23-16)24(17(25)21-13)9-5-7-19-11-12-6-4-10-26-12/h12,19H,2-11H2,1H3,(H,21,25)(H3,18,20,22,23).
What are the key properties of 6-amino-2-(butylamino)-9-[3-(oxolan-2-ylmethylamino)propyl]-7H-purin-8-one?
6-amino-2-(butylamino)-9-[3-(oxolan-2-ylmethylamino)propyl]-7H-purin-8-one has a molecular weight of 363.47 g/mol, XLogP of 1.07, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(butylamino)-9-[3-(oxolan-2-ylmethylamino)propyl]-7H-purin-8-one is sourced from PubChem (CID 67224012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).