7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-8-(3-pyridylmethyl)-
Basic information
- CAS
28345-98-4- Standard SMILES
Cn1c(=O)c2c(nc(Cc3cccnc3)n2CC(=O)O)n(C)c1=O- InChIKey
QCYXBUMUKOUOLA-UHFFFAOYSA-N- Molecular formula
- C15H15N5O4
- Average molar mass
- 329.31 g/mol
- Monoisotopic mass
- 329.11240398
Names & identifiers
- Preferred name
- 7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-8-(3-pyridylmethyl)-
- IUPAC
- 2-[1,3-dimethyl-2,6-dioxo-8-(pyridin-3-ylmethyl)purin-7-yl]acetic acid
Names & synonyms
NV 1428345-98-4BRN 11749737H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-8-(3-pyridylmethyl)-Theophylline, 7-carboxymethyl-9-(3-pyridylmethyl)-(Carboxy-methyl)-7 (pyridyl-3' methyl)-8 theophylline [French]DTXSID701825895-26-19-00156 (Beilstein Handbook Reference)1,3-Dimethyl-2,6-dioxo-8-(3-pyridylmethyl)-1,2,3,6-tetrahydropurine-7-acetic acid(Carboxy-methyl)-7 (pyridyl-3' methyl)-8 theophyllineRefChem:311444DTXCID60105080
Show more names
2-(1,3-Dimethyl-2,6-dioxo-8-(pyridin-3-ylmethyl)-2,3-dihydro-1H-purin-7(6H)-yl)acetic acid2-{1,3-dimethyl-2,6-dioxo-8-[(pyridin-3-yl)methyl]-2,3,6,7-tetrahydro-1H-purin-7-yl}acetic acid{1,3-Dimethyl-2,6-dioxo-8-[(pyridin-3-yl)methyl]-1,2,3,6-tetrahydro-7H-purin-7-yl}acetic acid
Database identifiers
- CAS
28345-98-4- PubChem CID
- 206646
- DTXSID
DTXSID70182589
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 542
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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