6-phenylmethoxy-7,9-dihydro-3H-purine-2,8-dione

C12H10N4O3 — CID 10355139

IUPAC6-phenylmethoxy-7,9-dihydro-3H-purine-2,8-dione
SMILESO=c1nc(OCc2ccccc2)c2[nH]c(=O)[nH]c2[nH]1
InChIInChI=1S/C12H10N4O3/c17-11-13-8-9(14-11)15-12(18)16-10(8)19-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,13,14,15,16,17,18)
InChIKeyJNTCZEPHKJIGKO-UHFFFAOYSA-N
MW258.24 g/mol
LogP0.52
Rot. Bonds3

About 6-phenylmethoxy-7,9-dihydro-3H-purine-2,8-dione

6-phenylmethoxy-7,9-dihydro-3H-purine-2,8-dione (PubChem CID 10355139) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 6-phenylmethoxy-7,9-dihydro-3H-purine-2,8-dione.

Molecular Properties

Compound Name6-phenylmethoxy-7,9-dihydro-3H-purine-2,8-dione
PubChem CID10355139
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name6-phenylmethoxy-7,9-dihydro-3H-purine-2,8-dione
SMILESO=c1nc(OCc2ccccc2)c2[nH]c(=O)[nH]c2[nH]1
InChIInChI=1S/C12H10N4O3/c17-11-13-8-9(14-11)15-12(18)16-10(8)19-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,13,14,15,16,17,18)
InChIKeyJNTCZEPHKJIGKO-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

3-phenylmethoxy-1H-azet-2-one
CID 174589199
2,8-dimethyl-6-phenylmethoxy-7H-purine
CID 22960895
2-amino-8-phenylmethoxy-1,7-dihydropurin-6-one;hydrochloride
CID 136934360
8-phenylmethoxy-1H-pyrido[2,3-b]pyrazin-2-one
CID 68606557
5-phenyl-6-phenylmethoxy-1H-pyrimidine-2,4-dione
CID 152634012
5-methyl-6-phenylmethoxy-1H-pyrimidin-2-one
CID 18959450
2-(benzenesulfonyl)-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one
CID 21089329
2-phenylmethoxypyridine-3-carbonitrile
CID 12604511
(2-amino-6-phenylmethoxy-7H-purin-8-yl)methyl acetate
CID 146503029
2-[4-(aminomethyl)phenyl]-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one
CID 142947521
5-amino-2-phenylmethoxy-1H-pyrimidin-6-one
CID 141435481
5,6-bis(phenylmethoxy)pyridine-2-carboxylic acid
CID 166479827

Frequently Asked Questions

What is the IUPAC name of 6-phenylmethoxy-7,9-dihydro-3H-purine-2,8-dione?
The IUPAC name of 6-phenylmethoxy-7,9-dihydro-3H-purine-2,8-dione (CID 10355139) is 6-phenylmethoxy-7,9-dihydro-3H-purine-2,8-dione.
What is the SMILES notation for 6-phenylmethoxy-7,9-dihydro-3H-purine-2,8-dione?
The canonical SMILES for 6-phenylmethoxy-7,9-dihydro-3H-purine-2,8-dione is O=c1nc(OCc2ccccc2)c2[nH]c(=O)[nH]c2[nH]1.
What is the InChIKey of 6-phenylmethoxy-7,9-dihydro-3H-purine-2,8-dione?
The InChIKey is JNTCZEPHKJIGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3/c17-11-13-8-9(14-11)15-12(18)16-10(8)19-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,13,14,15,16,17,18).
What are the key properties of 6-phenylmethoxy-7,9-dihydro-3H-purine-2,8-dione?
6-phenylmethoxy-7,9-dihydro-3H-purine-2,8-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 6-phenylmethoxy-7,9-dihydro-3H-purine-2,8-dione is sourced from PubChem (CID 10355139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).