[(6-oxo-1,7-dihydropurin-2-yl)amino]methyl pentanoate

C11H15N5O3 — CID 141073885

IUPAC[(6-oxo-1,7-dihydropurin-2-yl)amino]methyl pentanoate
SMILESCCCCC(=O)OCNc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C11H15N5O3/c1-2-3-4-7(17)19-6-14-11-15-9-8(10(18)16-11)12-5-13-9/h5H,2-4,6H2,1H3,(H3,12,13,14,15,16,18)
InChIKeyDLSZWPKSEKFLEX-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.75
Rot. Bonds6

About [(6-oxo-1,7-dihydropurin-2-yl)amino]methyl pentanoate

[(6-oxo-1,7-dihydropurin-2-yl)amino]methyl pentanoate (PubChem CID 141073885) has the molecular formula C11H15N5O3 and a molecular weight of 265.27 g/mol. Its IUPAC name is [(6-oxo-1,7-dihydropurin-2-yl)amino]methyl pentanoate.

Molecular Properties

Compound Name[(6-oxo-1,7-dihydropurin-2-yl)amino]methyl pentanoate
PubChem CID141073885
Molecular FormulaC11H15N5O3
Molecular Weight265.27 g/mol
Exact Mass265.12
IUPAC Name[(6-oxo-1,7-dihydropurin-2-yl)amino]methyl pentanoate
SMILESCCCCC(=O)OCNc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C11H15N5O3/c1-2-3-4-7(17)19-6-14-11-15-9-8(10(18)16-11)12-5-13-9/h5H,2-4,6H2,1H3,(H3,12,13,14,15,16,18)
InChIKeyDLSZWPKSEKFLEX-UHFFFAOYSA-N
XLogP0.75
TPSA112.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(6-oxo-1,7-dihydropurin-2-yl)amino]methyl pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-oxo-1,7-dihydropurin-2-yl)butanamide
CID 135411165
2-[(6-oxo-1,7-dihydropurin-2-yl)amino]acetic acid
CID 135456846
2-[(6-oxo-1,7-dihydropurin-2-yl)amino]acetate
CID 135748399
ethyl 4-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanoate
CID 135891893
2-(2,2-dimethoxyethylamino)-1,7-dihydropurin-6-one
CID 136951529
4-[(6-oxo-1,7-dihydropurin-2-yl)amino]butyl (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 142637441
2-(methylamino)-1,7-dihydropurin-6-one;dihydrochloride
CID 174295728
3-[(6-oxo-1,7-dihydropurin-2-yl)amino]propoxymethylphosphonic acid
CID 173320245
N-(6-oxo-1,7-dihydropurin-2-yl)-2-phenylacetamide
CID 135734285
3,3-dimethyl-N-(6-oxo-1,7-dihydropurin-2-yl)-2-phenoxybutanamide
CID 136951012
2-pentylsulfanyl-1,7-dihydropurin-6-one
CID 135469329
2-(trifluoromethylamino)-1,7-dihydropurin-6-one
CID 141084811

Frequently Asked Questions

What is the IUPAC name of [(6-oxo-1,7-dihydropurin-2-yl)amino]methyl pentanoate?
The IUPAC name of [(6-oxo-1,7-dihydropurin-2-yl)amino]methyl pentanoate (CID 141073885) is [(6-oxo-1,7-dihydropurin-2-yl)amino]methyl pentanoate.
What is the SMILES notation for [(6-oxo-1,7-dihydropurin-2-yl)amino]methyl pentanoate?
The canonical SMILES for [(6-oxo-1,7-dihydropurin-2-yl)amino]methyl pentanoate is CCCCC(=O)OCNc1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of [(6-oxo-1,7-dihydropurin-2-yl)amino]methyl pentanoate?
The InChIKey is DLSZWPKSEKFLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O3/c1-2-3-4-7(17)19-6-14-11-15-9-8(10(18)16-11)12-5-13-9/h5H,2-4,6H2,1H3,(H3,12,13,14,15,16,18).
What are the key properties of [(6-oxo-1,7-dihydropurin-2-yl)amino]methyl pentanoate?
[(6-oxo-1,7-dihydropurin-2-yl)amino]methyl pentanoate has a molecular weight of 265.27 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-oxo-1,7-dihydropurin-2-yl)amino]methyl pentanoate is sourced from PubChem (CID 141073885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).