(4R,5R)-4,5,7,9-tetrahydro-3H-purine-2,6,8-trione

C5H6N4O3 — CID 24884185

IUPAC(4R,5R)-4,5,7,9-tetrahydro-3H-purine-2,6,8-trione
SMILESO=C1NC(=O)[C@@H]2NC(=O)N[C@@H]2N1
InChIInChI=1S/C5H6N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1-2H,(H2,6,7,11)(H2,8,9,10,12)/t1-,2-/m1/s1
InChIKeyTVWHNULVHGKJHS-JCYAYHJZSA-N
MW170.13 g/mol
LogP-2.17
Rot. Bonds

About (4R,5R)-4,5,7,9-tetrahydro-3H-purine-2,6,8-trione

(4R,5R)-4,5,7,9-tetrahydro-3H-purine-2,6,8-trione (PubChem CID 24884185) has the molecular formula C5H6N4O3 and a molecular weight of 170.13 g/mol. Its IUPAC name is (4R,5R)-4,5,7,9-tetrahydro-3H-purine-2,6,8-trione.

Molecular Properties

Compound Name(4R,5R)-4,5,7,9-tetrahydro-3H-purine-2,6,8-trione
PubChem CID24884185
Molecular FormulaC5H6N4O3
Molecular Weight170.13 g/mol
Exact Mass170.04
IUPAC Name(4R,5R)-4,5,7,9-tetrahydro-3H-purine-2,6,8-trione
SMILESO=C1NC(=O)[C@@H]2NC(=O)N[C@@H]2N1
InChIInChI=1S/C5H6N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1-2H,(H2,6,7,11)(H2,8,9,10,12)/t1-,2-/m1/s1
InChIKeyTVWHNULVHGKJHS-JCYAYHJZSA-N
XLogP-2.17
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 5-2.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4,5,7,9-tetrahydro-3H-purine-2,6,8-trione
CID 15773209
1,3,3a,4,6,6a-hexahydro(213C)imidazolo[4,5-d](213C)imidazole-2,5-dione
CID 23626358
8-hydroxy-3,4,5,7,8,9-hexahydropurine-2,6-dione
CID 75275021
(5R)-5-[(2S)-pyrrolidin-2-yl]imidazolidine-2,4-dione
CID 66907470
(5S)-5-[(1S,2S)-2-chlorocyclohexyl]imidazolidine-2,4-dione
CID 92843738
5-[4-(trifluoromethyl)cyclohexyl]imidazolidine-2,4-dione
CID 162362321
(4aS,7S,8aS)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-pteridine-2,4-dione
CID 92759363
5-(2,3-dihydro-1H-inden-2-yl)imidazolidine-2,4-dione
CID 11715491
3,5,9,11-tetrazatricyclo[6.4.0.02,7]dodecane-4,6,10,12-tetrone
CID 101425559
(5S)-5-hydroxyimidazolidine-2,4-dione
CID 40649061
2-amino-4,5,7,9-tetrahydro-1H-purine-6,8-dione
CID 57309538
5-(4-ethylcyclohexyl)imidazolidine-2,4-dione;propane
CID 143588727

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4,5,7,9-tetrahydro-3H-purine-2,6,8-trione?
The IUPAC name of (4R,5R)-4,5,7,9-tetrahydro-3H-purine-2,6,8-trione (CID 24884185) is (4R,5R)-4,5,7,9-tetrahydro-3H-purine-2,6,8-trione.
What is the SMILES notation for (4R,5R)-4,5,7,9-tetrahydro-3H-purine-2,6,8-trione?
The canonical SMILES for (4R,5R)-4,5,7,9-tetrahydro-3H-purine-2,6,8-trione is O=C1NC(=O)[C@@H]2NC(=O)N[C@@H]2N1.
What is the InChIKey of (4R,5R)-4,5,7,9-tetrahydro-3H-purine-2,6,8-trione?
The InChIKey is TVWHNULVHGKJHS-JCYAYHJZSA-N. The full InChI is InChI=1S/C5H6N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1-2H,(H2,6,7,11)(H2,8,9,10,12)/t1-,2-/m1/s1.
What are the key properties of (4R,5R)-4,5,7,9-tetrahydro-3H-purine-2,6,8-trione?
(4R,5R)-4,5,7,9-tetrahydro-3H-purine-2,6,8-trione has a molecular weight of 170.13 g/mol, XLogP of -2.17, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4,5,7,9-tetrahydro-3H-purine-2,6,8-trione is sourced from PubChem (CID 24884185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).