8-[hydroxy(phenyl)methyl]-3,7-dihydropurine-2,6-dione

C12H10N4O3 — CID 114402810

IUPAC8-[hydroxy(phenyl)methyl]-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(C(O)c3ccccc3)nc2[nH]1
InChIInChI=1S/C12H10N4O3/c17-8(6-4-2-1-3-5-6)10-13-7-9(14-10)15-12(19)16-11(7)18/h1-5,8,17H,(H3,13,14,15,16,18,19)
InChIKeyXXFCSJZBNTWPGD-UHFFFAOYSA-N
MW258.24 g/mol
LogP0.02
Rot. Bonds2

About 8-[hydroxy(phenyl)methyl]-3,7-dihydropurine-2,6-dione

8-[hydroxy(phenyl)methyl]-3,7-dihydropurine-2,6-dione (PubChem CID 114402810) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 8-[hydroxy(phenyl)methyl]-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[hydroxy(phenyl)methyl]-3,7-dihydropurine-2,6-dione
PubChem CID114402810
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name8-[hydroxy(phenyl)methyl]-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(C(O)c3ccccc3)nc2[nH]1
InChIInChI=1S/C12H10N4O3/c17-8(6-4-2-1-3-5-6)10-13-7-9(14-10)15-12(19)16-11(7)18/h1-5,8,17H,(H3,13,14,15,16,18,19)
InChIKeyXXFCSJZBNTWPGD-UHFFFAOYSA-N
XLogP0.02
TPSA114.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

8-[(1S)-1-hydroxyethyl]-3,7-dihydropurine-2,6-dione
CID 104921170
3-ethyl-8-[hydroxy(phenyl)methyl]-7H-purine-2,6-dione
CID 115925596
8-(3-amino-3-phenylpropyl)-3,7-dihydropurine-2,6-dione
CID 114402191
8-benzyl-3,7-dihydropurine-2,6-dione
CID 18435695
8-(phenoxymethyl)-3,7-dihydropurine-2,6-dione
CID 114402809
N-[4-[1-(2,6-dioxo-3,7-dihydropurin-8-yl)-2-methylbutyl]phenyl]acetamide
CID 91222350
2,4,6-trioxo-1,5-dihydropteridine-7-carboxylic acid
CID 23422188
ethyl 2-(2,6-dioxo-3,7-dihydropurin-8-yl)butanoate
CID 114401850
8-(hydroxymethyl)-3,7-dihydropurine-2,6-dione
CID 115647659
(S)-3H-benzo[e]benzimidazol-2-yl(phenyl)methanol
CID 125482110
methyl 2-cyclopentyl-2-(2,6-dioxo-3,7-dihydropurin-8-yl)acetate
CID 114401865
8-(4-methylphenyl)-3,7-dihydropurine-2,6-dione
CID 113229238

Frequently Asked Questions

What is the IUPAC name of 8-[hydroxy(phenyl)methyl]-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-[hydroxy(phenyl)methyl]-3,7-dihydropurine-2,6-dione (CID 114402810) is 8-[hydroxy(phenyl)methyl]-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[hydroxy(phenyl)methyl]-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-[hydroxy(phenyl)methyl]-3,7-dihydropurine-2,6-dione is O=c1[nH]c(=O)c2[nH]c(C(O)c3ccccc3)nc2[nH]1.
What is the InChIKey of 8-[hydroxy(phenyl)methyl]-3,7-dihydropurine-2,6-dione?
The InChIKey is XXFCSJZBNTWPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3/c17-8(6-4-2-1-3-5-6)10-13-7-9(14-10)15-12(19)16-11(7)18/h1-5,8,17H,(H3,13,14,15,16,18,19).
What are the key properties of 8-[hydroxy(phenyl)methyl]-3,7-dihydropurine-2,6-dione?
8-[hydroxy(phenyl)methyl]-3,7-dihydropurine-2,6-dione has a molecular weight of 258.24 g/mol, XLogP of 0.02, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[hydroxy(phenyl)methyl]-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 114402810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).