4-[(6-oxo-1,7-dihydropurin-2-yl)amino]butyl (2S)-2-amino-3-methylbutanoate;hydrochloride

C14H23ClN6O3 — CID 142637441

IUPAC4-[(6-oxo-1,7-dihydropurin-2-yl)amino]butyl (2S)-2-amino-3-methylbutanoate;hydrochloride
SMILESCC(C)[C@H](N)C(=O)OCCCCNc1nc2nc[nH]c2c(=O)[nH]1.Cl
InChIInChI=1S/C14H22N6O3.ClH/c1-8(2)9(15)13(22)23-6-4-3-5-16-14-19-11-10(12(21)20-14)17-7-18-11;/h7-9H,3-6,15H2,1-2H3,(H3,16,17,18,19,20,21);1H/t9-;/m0./s1
InChIKeyPUZFYCCSXJVREA-FVGYRXGTSA-N
MW358.83 g/mol
LogP0.79
Rot. Bonds8

About 4-[(6-oxo-1,7-dihydropurin-2-yl)amino]butyl (2S)-2-amino-3-methylbutanoate;hydrochloride

4-[(6-oxo-1,7-dihydropurin-2-yl)amino]butyl (2S)-2-amino-3-methylbutanoate;hydrochloride (PubChem CID 142637441) has the molecular formula C14H23ClN6O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is 4-[(6-oxo-1,7-dihydropurin-2-yl)amino]butyl (2S)-2-amino-3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Name4-[(6-oxo-1,7-dihydropurin-2-yl)amino]butyl (2S)-2-amino-3-methylbutanoate;hydrochloride
PubChem CID142637441
Molecular FormulaC14H23ClN6O3
Molecular Weight358.83 g/mol
Exact Mass358.15
IUPAC Name4-[(6-oxo-1,7-dihydropurin-2-yl)amino]butyl (2S)-2-amino-3-methylbutanoate;hydrochloride
SMILESCC(C)[C@H](N)C(=O)OCCCCNc1nc2nc[nH]c2c(=O)[nH]1.Cl
InChIInChI=1S/C14H22N6O3.ClH/c1-8(2)9(15)13(22)23-6-4-3-5-16-14-19-11-10(12(21)20-14)17-7-18-11;/h7-9H,3-6,15H2,1-2H3,(H3,16,17,18,19,20,21);1H/t9-;/m0./s1
InChIKeyPUZFYCCSXJVREA-FVGYRXGTSA-N
XLogP0.79
TPSA138.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-oxo-1,7-dihydropurin-2-yl)amino]acetic acid
CID 135456846
3-[(6-oxo-1,7-dihydropurin-2-yl)amino]propoxymethylphosphonic acid
CID 173320245
[(6-oxo-1,7-dihydropurin-2-yl)amino]methyl pentanoate
CID 141073885
2-(2,2-dimethoxyethylamino)-1,7-dihydropurin-6-one
CID 136951529
2-[(6-oxo-1,7-dihydropurin-2-yl)amino]acetate
CID 135748399
2-(methylamino)-1,7-dihydropurin-6-one;dihydrochloride
CID 174295728
3,3-dimethyl-N-(6-oxo-1,7-dihydropurin-2-yl)-2-phenoxybutanamide
CID 136951012
N-(6-oxo-1,7-dihydropurin-2-yl)butanamide
CID 135411165
2-(1-hydroxybut-3-en-2-ylamino)-1,7-dihydropurin-6-one
CID 136865373
N-(6-oxo-1,7-dihydropurin-2-yl)-2-phenylacetamide
CID 135734285
2-(trifluoromethylamino)-1,7-dihydropurin-6-one
CID 141084811
2-amino-1,7-dihydropurin-6-one;dihydrochloride
CID 140978979

Frequently Asked Questions

What is the IUPAC name of 4-[(6-oxo-1,7-dihydropurin-2-yl)amino]butyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
The IUPAC name of 4-[(6-oxo-1,7-dihydropurin-2-yl)amino]butyl (2S)-2-amino-3-methylbutanoate;hydrochloride (CID 142637441) is 4-[(6-oxo-1,7-dihydropurin-2-yl)amino]butyl (2S)-2-amino-3-methylbutanoate;hydrochloride.
What is the SMILES notation for 4-[(6-oxo-1,7-dihydropurin-2-yl)amino]butyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
The canonical SMILES for 4-[(6-oxo-1,7-dihydropurin-2-yl)amino]butyl (2S)-2-amino-3-methylbutanoate;hydrochloride is CC(C)[C@H](N)C(=O)OCCCCNc1nc2nc[nH]c2c(=O)[nH]1.Cl.
What is the InChIKey of 4-[(6-oxo-1,7-dihydropurin-2-yl)amino]butyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
The InChIKey is PUZFYCCSXJVREA-FVGYRXGTSA-N. The full InChI is InChI=1S/C14H22N6O3.ClH/c1-8(2)9(15)13(22)23-6-4-3-5-16-14-19-11-10(12(21)20-14)17-7-18-11;/h7-9H,3-6,15H2,1-2H3,(H3,16,17,18,19,20,21);1H/t9-;/m0./s1.
What are the key properties of 4-[(6-oxo-1,7-dihydropurin-2-yl)amino]butyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
4-[(6-oxo-1,7-dihydropurin-2-yl)amino]butyl (2S)-2-amino-3-methylbutanoate;hydrochloride has a molecular weight of 358.83 g/mol, XLogP of 0.79, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-oxo-1,7-dihydropurin-2-yl)amino]butyl (2S)-2-amino-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 142637441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).