2-(2-aminododecanoylamino)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]acetic acid
Basic information
- CAS
112139-17-0- Standard SMILES
CCCCCCCCCCC(N)C(=O)NC(C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O- InChIKey
GZTJNBSWMKYEIE-SZAJEQTQSA-N- Molecular formula
- C22H36N4O8
- Average molar mass
- 484.5 g/mol
- Monoisotopic mass
- 484.25331412
Names & identifiers
- Preferred name
- 2-(2-aminododecanoylamino)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]acetic acid
- IUPAC
- 2-(2-aminododecanoylamino)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
Names & synonyms
CHEMBL1791176DTXSID20920675112139-17-02-(2-aminododecanoylamino)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]acetic acid(+-)-1-[5'-[(.alpha.-Aminododecanoyl)amino]-5'- deoxy-.beta.-D,L-allofuranosyluronic acid]uracil formate.beta.-D-Allofuranuronic acid, 5-[(2-amino-1-oxododecyl)amino]-1,5-dideoxy-1-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)-, (R)-1-{(5xi)-5-[(2-Amino-1-hydroxydodecylidene)amino]-5-deoxy-beta-D-ribo-hexofuranuronosyl}-4-hydroxypyrimidin-2(1H)-one1-{5-[(2-Amino-1-hydroxydodecylidene)amino]-5-deoxyhexofuranuronosyl}-4-hydroxypyrimidin-2(1H)-one112139-18-1
Database identifiers
- CAS
112139-17-0- PubChem CID
- 456560
- DTXSID
DTXSID20920675- ChEMBL
CHEMBL1791176
Properties
Computed structural properties
- XLogP
- -0.8
- Topological polar surface area
- 192 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 14
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 761
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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