8-(phenoxymethyl)-3,7-dihydropurine-2,6-dione

C12H10N4O3 — CID 114402809

IUPAC8-(phenoxymethyl)-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(COc3ccccc3)nc2[nH]1
InChIInChI=1S/C12H10N4O3/c17-11-9-10(15-12(18)16-11)14-8(13-9)6-19-7-4-2-1-3-5-7/h1-5H,6H2,(H3,13,14,15,16,17,18)
InChIKeyOJTHRVUUOKCJDT-UHFFFAOYSA-N
MW258.24 g/mol
LogP0.52
Rot. Bonds3

About 8-(phenoxymethyl)-3,7-dihydropurine-2,6-dione

8-(phenoxymethyl)-3,7-dihydropurine-2,6-dione (PubChem CID 114402809) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 8-(phenoxymethyl)-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(phenoxymethyl)-3,7-dihydropurine-2,6-dione
PubChem CID114402809
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name8-(phenoxymethyl)-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(COc3ccccc3)nc2[nH]1
InChIInChI=1S/C12H10N4O3/c17-11-9-10(15-12(18)16-11)14-8(13-9)6-19-7-4-2-1-3-5-7/h1-5H,6H2,(H3,13,14,15,16,17,18)
InChIKeyOJTHRVUUOKCJDT-UHFFFAOYSA-N
XLogP0.52
TPSA103.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

8-benzyl-3,7-dihydropurine-2,6-dione
CID 18435695
8-(propan-2-yloxymethyl)-3,7-dihydropurine-2,6-dione
CID 114403027
8-(hydroxymethyl)-3,7-dihydropurine-2,6-dione
CID 115647659
8-(3-amino-3-phenylpropyl)-3,7-dihydropurine-2,6-dione
CID 114402191
8-[2-(2-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione
CID 107272712
8-(3-chloropropyl)-3,7-dihydropurine-2,6-dione
CID 114402437
8-[(4-hydroxyanilino)methyl]-3,7-dihydropurine-2,6-dione
CID 114402204
5-ethyl-4-hydroxy-2-(phenoxymethyl)-1H-pyrimidin-6-one
CID 63612447
5-hydroxy-2-(phenoxymethyl)-1H-pyrimidin-6-one
CID 71185914
8-[2-(3-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione
CID 114402262
8-[hydroxy(phenyl)methyl]-3,7-dihydropurine-2,6-dione
CID 114402810
2-(pyridin-3-yloxymethyl)-3H-quinazolin-4-one
CID 136926494

Frequently Asked Questions

What is the IUPAC name of 8-(phenoxymethyl)-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-(phenoxymethyl)-3,7-dihydropurine-2,6-dione (CID 114402809) is 8-(phenoxymethyl)-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(phenoxymethyl)-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-(phenoxymethyl)-3,7-dihydropurine-2,6-dione is O=c1[nH]c(=O)c2[nH]c(COc3ccccc3)nc2[nH]1.
What is the InChIKey of 8-(phenoxymethyl)-3,7-dihydropurine-2,6-dione?
The InChIKey is OJTHRVUUOKCJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3/c17-11-9-10(15-12(18)16-11)14-8(13-9)6-19-7-4-2-1-3-5-7/h1-5H,6H2,(H3,13,14,15,16,17,18).
What are the key properties of 8-(phenoxymethyl)-3,7-dihydropurine-2,6-dione?
8-(phenoxymethyl)-3,7-dihydropurine-2,6-dione has a molecular weight of 258.24 g/mol, XLogP of 0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(phenoxymethyl)-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 114402809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).