Basic information
- CAS
96865-83-7- Standard SMILES
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc2n(CCC)c1=O- InChIKey
QTMMGCYGCFXBFI-UHFFFAOYSA-N- Molecular formula
- C19H22N4O5
- Average molar mass
- 386.4 g/mol
- Monoisotopic mass
- 386.15901982
Names & identifiers
- Preferred name
- 8-(4-Carboxymethyloxy)phenyl-1,3-dipropylxanthine
- IUPAC
- 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetic acid
- English name
- 8-(4-carboxymethyloxy)phenyl-1,3-dipropylxanthine
- Molecular formula
- C19H22N4O5
- Molecular weight
- 386.4
Names & synonyms
96865-83-78-(4-Carboxymethyloxy)phenyl-1,3-dipropylxanthineRefChem:106833XCC2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy)acetic acid2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetic acid[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,9-tetrahydro-1H-purin-8-yl)phenoxy]acetic acidCHEMBL27041MFCD196909562-[4-(2,3,6,7-Tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenoxy]-aceticacid2-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetic AcidPDSP1_000315
Show more names
8-[4-[(2-carboxymethyl)oxy]phenyl]-1,3-dipropylxanthineAcetic acid, 2-[4-(2,3,6,9-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenoxy]-
2-[4-(2,3,6,7-Tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenoxy]-acetic acidGTPL451orb1703915SCHEMBL7235224DTXSID20914271BDBM50008405PDSP1_001254PDSP2_000313
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 593
Physicochemical properties
- storage temp.
- Desiccate at RT
- solubility
- 50 mM · Soluble to 50 mM in DMSO
- form
- Powder
Chemistry & industry
Applications
UsesXCC is an adenosine receptor antagonist.
Suppliers10 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
江苏艾康生物医药研发有限公司025-5885952 15955137747 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
EMMX Biotechnology LLC888-539-0666 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
上海林栎生物科技有限公司13761635123 · [email protected]
Aladdin Scientific[email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
济南九黎生物科技有限公司15865264761 · [email protected]
Related reactions
1 records
Compound notes
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