2-(2,2-dimethoxyethylamino)-1,7-dihydropurin-6-one

C9H13N5O3 — CID 136951529

IUPAC2-(2,2-dimethoxyethylamino)-1,7-dihydropurin-6-one
SMILESCOC(CNc1nc2nc[nH]c2c(=O)[nH]1)OC
InChIInChI=1S/C9H13N5O3/c1-16-5(17-2)3-10-9-13-7-6(8(15)14-9)11-4-12-7/h4-5H,3H2,1-2H3,(H3,10,11,12,13,14,15)
InChIKeyBBQSDSMILGDTJL-UHFFFAOYSA-N
MW239.23 g/mol
LogP-0.32
Rot. Bonds5

About 2-(2,2-dimethoxyethylamino)-1,7-dihydropurin-6-one

2-(2,2-dimethoxyethylamino)-1,7-dihydropurin-6-one (PubChem CID 136951529) has the molecular formula C9H13N5O3 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-(2,2-dimethoxyethylamino)-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-(2,2-dimethoxyethylamino)-1,7-dihydropurin-6-one
PubChem CID136951529
Molecular FormulaC9H13N5O3
Molecular Weight239.23 g/mol
Exact Mass239.10
IUPAC Name2-(2,2-dimethoxyethylamino)-1,7-dihydropurin-6-one
SMILESCOC(CNc1nc2nc[nH]c2c(=O)[nH]1)OC
InChIInChI=1S/C9H13N5O3/c1-16-5(17-2)3-10-9-13-7-6(8(15)14-9)11-4-12-7/h4-5H,3H2,1-2H3,(H3,10,11,12,13,14,15)
InChIKeyBBQSDSMILGDTJL-UHFFFAOYSA-N
XLogP-0.32
TPSA104.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-oxo-1,7-dihydropurin-2-yl)amino]acetic acid
CID 135456846
2-(methylamino)-1,7-dihydropurin-6-one;dihydrochloride
CID 174295728
2-[(6-oxo-1,7-dihydropurin-2-yl)amino]acetate
CID 135748399
N-(6-oxo-1,7-dihydropurin-2-yl)butanamide
CID 135411165
[(6-oxo-1,7-dihydropurin-2-yl)amino]methyl pentanoate
CID 141073885
4-[(6-oxo-1,7-dihydropurin-2-yl)amino]butyl (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 142637441
2-(trifluoromethylamino)-1,7-dihydropurin-6-one
CID 141084811
2-(methoxymethyl)-1,7-dihydropurin-6-one
CID 150327797
2-amino-1,7-dihydropurin-6-one;methoxymethane
CID 170791174
3,3-dimethyl-N-(6-oxo-1,7-dihydropurin-2-yl)-2-phenoxybutanamide
CID 136951012
3-[(6-oxo-1,7-dihydropurin-2-yl)amino]propoxymethylphosphonic acid
CID 173320245
2-(methylamino)-1,7-dihydropurin-6-one;thiophene
CID 174493595

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethoxyethylamino)-1,7-dihydropurin-6-one?
The IUPAC name of 2-(2,2-dimethoxyethylamino)-1,7-dihydropurin-6-one (CID 136951529) is 2-(2,2-dimethoxyethylamino)-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-(2,2-dimethoxyethylamino)-1,7-dihydropurin-6-one?
The canonical SMILES for 2-(2,2-dimethoxyethylamino)-1,7-dihydropurin-6-one is COC(CNc1nc2nc[nH]c2c(=O)[nH]1)OC.
What is the InChIKey of 2-(2,2-dimethoxyethylamino)-1,7-dihydropurin-6-one?
The InChIKey is BBQSDSMILGDTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O3/c1-16-5(17-2)3-10-9-13-7-6(8(15)14-9)11-4-12-7/h4-5H,3H2,1-2H3,(H3,10,11,12,13,14,15).
What are the key properties of 2-(2,2-dimethoxyethylamino)-1,7-dihydropurin-6-one?
2-(2,2-dimethoxyethylamino)-1,7-dihydropurin-6-one has a molecular weight of 239.23 g/mol, XLogP of -0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethoxyethylamino)-1,7-dihydropurin-6-one is sourced from PubChem (CID 136951529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).