7,9-dihydro-3H-purine-2,6,8-trione;diphenylmethanone

C18H14N4O4 — CID 159655980

IUPAC7,9-dihydro-3H-purine-2,6,8-trione;diphenylmethanone
SMILESO=C(c1ccccc1)c1ccccc1.O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
InChIInChI=1S/C13H10O.C5H4N4O3/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1-10H;(H4,6,7,8,9,10,11,12)
InChIKeyMSEIFDUNEYPXNQ-UHFFFAOYSA-N
MW350.33 g/mol
LogP1.15
Rot. Bonds2

About 7,9-dihydro-3H-purine-2,6,8-trione;diphenylmethanone

7,9-dihydro-3H-purine-2,6,8-trione;diphenylmethanone (PubChem CID 159655980) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is 7,9-dihydro-3H-purine-2,6,8-trione;diphenylmethanone.

Molecular Properties

Compound Name7,9-dihydro-3H-purine-2,6,8-trione;diphenylmethanone
PubChem CID159655980
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC Name7,9-dihydro-3H-purine-2,6,8-trione;diphenylmethanone
SMILESO=C(c1ccccc1)c1ccccc1.O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
InChIInChI=1S/C13H10O.C5H4N4O3/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1-10H;(H4,6,7,8,9,10,11,12)
InChIKeyMSEIFDUNEYPXNQ-UHFFFAOYSA-N
XLogP1.15
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

CID 174946590
CID 174946590
diphenylmethanone
CID 3102
5-benzoyl-1,3-dihydrobenzimidazol-2-one
CID 854379
acridine;7,9-dihydro-3H-purine-2,6,8-trione
CID 174745524
diphenylmethanone;gold
CID 174931146
cobalt(2+);diphenylmethanone
CID 19033779
disodium;diphenylmethanone
CID 19380838
bis(diphenylmethanone);dihydrochloride
CID 69107757
6-benzoyl-2,4-dioxo-1H-pyrimidine-5-carbaldehyde
CID 141371448
magnesium;diphenylmethanone;hydride
CID 175114327
diphenylmethanone;ethane
CID 158014879
diphenylmethanone;hydron;fluoride
CID 21465824

Frequently Asked Questions

What is the IUPAC name of 7,9-dihydro-3H-purine-2,6,8-trione;diphenylmethanone?
The IUPAC name of 7,9-dihydro-3H-purine-2,6,8-trione;diphenylmethanone (CID 159655980) is 7,9-dihydro-3H-purine-2,6,8-trione;diphenylmethanone.
What is the SMILES notation for 7,9-dihydro-3H-purine-2,6,8-trione;diphenylmethanone?
The canonical SMILES for 7,9-dihydro-3H-purine-2,6,8-trione;diphenylmethanone is O=C(c1ccccc1)c1ccccc1.O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1.
What is the InChIKey of 7,9-dihydro-3H-purine-2,6,8-trione;diphenylmethanone?
The InChIKey is MSEIFDUNEYPXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O.C5H4N4O3/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1-10H;(H4,6,7,8,9,10,11,12).
What are the key properties of 7,9-dihydro-3H-purine-2,6,8-trione;diphenylmethanone?
7,9-dihydro-3H-purine-2,6,8-trione;diphenylmethanone has a molecular weight of 350.33 g/mol, XLogP of 1.15, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dihydro-3H-purine-2,6,8-trione;diphenylmethanone is sourced from PubChem (CID 159655980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).