(4S,5R)-1,3,7-trimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione

C8H13N4O2+ — CID 6995466

IUPAC(4S,5R)-1,3,7-trimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione
SMILESCN1C(=O)[C@H]2[C@@H](NC=[N+]2C)N(C)C1=O
InChIInChI=1S/C8H12N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4-6H,1-3H3/p+1/t5-,6+/m1/s1
InChIKeyPKROKIUCEJBAQW-RITPCOANSA-O
MW197.22 g/mol
LogP-1.52
Rot. Bonds

About (4S,5R)-1,3,7-trimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione

(4S,5R)-1,3,7-trimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione (PubChem CID 6995466) has the molecular formula C8H13N4O2+ and a molecular weight of 197.22 g/mol. Its IUPAC name is (4S,5R)-1,3,7-trimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name(4S,5R)-1,3,7-trimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione
PubChem CID6995466
Molecular FormulaC8H13N4O2+
Molecular Weight197.22 g/mol
Exact Mass197.10
IUPAC Name(4S,5R)-1,3,7-trimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione
SMILESCN1C(=O)[C@H]2[C@@H](NC=[N+]2C)N(C)C1=O
InChIInChI=1S/C8H12N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4-6H,1-3H3/p+1/t5-,6+/m1/s1
InChIKeyPKROKIUCEJBAQW-RITPCOANSA-O
XLogP-1.52
TPSA55.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 5-1.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4S,5R)-1,3,7-trimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

1-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
1,3,4,5-Tetrahydropurine-2,6-dione
CID 9855531
1-methyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 526707
1,3,7-Trimethylxanthine, TMS
CID 427849
(2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269379
5,7-dihydro-1H-purine-2,6,8(9H)-trione
CID 24771781
5-Methylxanthine
CID 129720323
1,3-Dimethyl-7-(2,2,2-trifluoroethyl)-4,5-dihydropurine-2,6-dione
CID 124086900
1,3,5,7-tetramethyl-4H-purine-2,6-dione
CID 151924081
1-(5-Aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 138963613
9-Tetrahydro-purin-6-one
CID 146977723
1,5-Dimethylxanthine
CID 150760661

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1,3,7-trimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione?
The IUPAC name of (4S,5R)-1,3,7-trimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione (CID 6995466) is (4S,5R)-1,3,7-trimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione.
What is the SMILES notation for (4S,5R)-1,3,7-trimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione?
The canonical SMILES for (4S,5R)-1,3,7-trimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione is CN1C(=O)[C@H]2[C@@H](NC=[N+]2C)N(C)C1=O.
What is the InChIKey of (4S,5R)-1,3,7-trimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione?
The InChIKey is PKROKIUCEJBAQW-RITPCOANSA-O. The full InChI is InChI=1S/C8H12N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4-6H,1-3H3/p+1/t5-,6+/m1/s1.
What are the key properties of (4S,5R)-1,3,7-trimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione?
(4S,5R)-1,3,7-trimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione has a molecular weight of 197.22 g/mol, XLogP of -1.52, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1,3,7-trimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione is sourced from PubChem (CID 6995466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).