(4S,5S)-1,3,7-trimethyl-5,9-dihydro-4H-purine-2,6,8-trione

C8H12N4O3 — CID 134687411

IUPAC(4S,5S)-1,3,7-trimethyl-5,9-dihydro-4H-purine-2,6,8-trione
SMILESCN1C(=O)[C@@H]2[C@@H](NC(=O)N2C)N(C)C1=O
InChIInChI=1S/C8H12N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h4-5H,1-3H3,(H,9,14)/t4-,5-/m0/s1
InChIKeyOJKUXNTWKKZZAH-WHFBIAKZSA-N
MW212.21 g/mol
LogP-1.14
Rot. Bonds

About (4S,5S)-1,3,7-trimethyl-5,9-dihydro-4H-purine-2,6,8-trione

(4S,5S)-1,3,7-trimethyl-5,9-dihydro-4H-purine-2,6,8-trione (PubChem CID 134687411) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is (4S,5S)-1,3,7-trimethyl-5,9-dihydro-4H-purine-2,6,8-trione.

Molecular Properties

Compound Name(4S,5S)-1,3,7-trimethyl-5,9-dihydro-4H-purine-2,6,8-trione
PubChem CID134687411
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name(4S,5S)-1,3,7-trimethyl-5,9-dihydro-4H-purine-2,6,8-trione
SMILESCN1C(=O)[C@@H]2[C@@H](NC(=O)N2C)N(C)C1=O
InChIInChI=1S/C8H12N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h4-5H,1-3H3,(H,9,14)/t4-,5-/m0/s1
InChIKeyOJKUXNTWKKZZAH-WHFBIAKZSA-N
XLogP-1.14
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1,3,7-trimethyl-5,9-dihydro-4H-purine-2,6,8-trione?
The IUPAC name of (4S,5S)-1,3,7-trimethyl-5,9-dihydro-4H-purine-2,6,8-trione (CID 134687411) is (4S,5S)-1,3,7-trimethyl-5,9-dihydro-4H-purine-2,6,8-trione.
What is the SMILES notation for (4S,5S)-1,3,7-trimethyl-5,9-dihydro-4H-purine-2,6,8-trione?
The canonical SMILES for (4S,5S)-1,3,7-trimethyl-5,9-dihydro-4H-purine-2,6,8-trione is CN1C(=O)[C@@H]2[C@@H](NC(=O)N2C)N(C)C1=O.
What is the InChIKey of (4S,5S)-1,3,7-trimethyl-5,9-dihydro-4H-purine-2,6,8-trione?
The InChIKey is OJKUXNTWKKZZAH-WHFBIAKZSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h4-5H,1-3H3,(H,9,14)/t4-,5-/m0/s1.
What are the key properties of (4S,5S)-1,3,7-trimethyl-5,9-dihydro-4H-purine-2,6,8-trione?
(4S,5S)-1,3,7-trimethyl-5,9-dihydro-4H-purine-2,6,8-trione has a molecular weight of 212.21 g/mol, XLogP of -1.14, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1,3,7-trimethyl-5,9-dihydro-4H-purine-2,6,8-trione is sourced from PubChem (CID 134687411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).