2-amino-8-(2,5-dihydroxyphenyl)-1,7-dihydropurin-6-one

C11H9N5O3 — CID 136903813

IUPAC2-amino-8-(2,5-dihydroxyphenyl)-1,7-dihydropurin-6-one
SMILESNc1nc2nc(-c3cc(O)ccc3O)[nH]c2c(=O)[nH]1
InChIInChI=1S/C11H9N5O3/c12-11-15-9-7(10(19)16-11)13-8(14-9)5-3-4(17)1-2-6(5)18/h1-3,17-18H,(H4,12,13,14,15,16,19)
InChIKeyUGRJPKLIQNQDNL-UHFFFAOYSA-N
MW259.23 g/mol
LogP0.31
Rot. Bonds1

About 2-amino-8-(2,5-dihydroxyphenyl)-1,7-dihydropurin-6-one

2-amino-8-(2,5-dihydroxyphenyl)-1,7-dihydropurin-6-one (PubChem CID 136903813) has the molecular formula C11H9N5O3 and a molecular weight of 259.23 g/mol. Its IUPAC name is 2-amino-8-(2,5-dihydroxyphenyl)-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-8-(2,5-dihydroxyphenyl)-1,7-dihydropurin-6-one
PubChem CID136903813
Molecular FormulaC11H9N5O3
Molecular Weight259.23 g/mol
Exact Mass259.07
IUPAC Name2-amino-8-(2,5-dihydroxyphenyl)-1,7-dihydropurin-6-one
SMILESNc1nc2nc(-c3cc(O)ccc3O)[nH]c2c(=O)[nH]1
InChIInChI=1S/C11H9N5O3/c12-11-15-9-7(10(19)16-11)13-8(14-9)5-3-4(17)1-2-6(5)18/h1-3,17-18H,(H4,12,13,14,15,16,19)
InChIKeyUGRJPKLIQNQDNL-UHFFFAOYSA-N
XLogP0.31
TPSA140.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 50.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-(2,5-dihydroxyphenyl)-1,7-dihydropurin-6-one?
The IUPAC name of 2-amino-8-(2,5-dihydroxyphenyl)-1,7-dihydropurin-6-one (CID 136903813) is 2-amino-8-(2,5-dihydroxyphenyl)-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-amino-8-(2,5-dihydroxyphenyl)-1,7-dihydropurin-6-one?
The canonical SMILES for 2-amino-8-(2,5-dihydroxyphenyl)-1,7-dihydropurin-6-one is Nc1nc2nc(-c3cc(O)ccc3O)[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-amino-8-(2,5-dihydroxyphenyl)-1,7-dihydropurin-6-one?
The InChIKey is UGRJPKLIQNQDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O3/c12-11-15-9-7(10(19)16-11)13-8(14-9)5-3-4(17)1-2-6(5)18/h1-3,17-18H,(H4,12,13,14,15,16,19).
What are the key properties of 2-amino-8-(2,5-dihydroxyphenyl)-1,7-dihydropurin-6-one?
2-amino-8-(2,5-dihydroxyphenyl)-1,7-dihydropurin-6-one has a molecular weight of 259.23 g/mol, XLogP of 0.31, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-(2,5-dihydroxyphenyl)-1,7-dihydropurin-6-one is sourced from PubChem (CID 136903813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).