Basic information
- CAS
112139-14-7- Standard SMILES
CCCCCCC[C@@H](N)C(=O)N[C@H](C(=O)O)C1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O- InChIKey
BMZGICVERRDKPA-KMENYQFWSA-N- Molecular formula
- C19H30N4O8
- Average molar mass
- 442.5 g/mol
- Monoisotopic mass
- 442.20636393
Names & identifiers
- Preferred name
- beta-D-Allofuranuronic acid, 5-((2-amino-1-oxooctyl)amino)-1,5-dideoxy-1-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)-, (R)-
- IUPAC
- (2S)-2-[[(2R)-2-aminononanoyl]amino]-2-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
Names & synonyms
112139-14-7beta-D-Allofuranuronic acid, 5-((2-amino-1-oxooctyl)amino)-1,5-dideoxy-1-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)-, (R)-(2S)-2-[[(2R)-2-aminononanoyl]amino]-2-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]acetic acid.beta.-D-Allofuranuronic acid, 5-[(2-amino-1-oxooctyl)amino]-1,5-dideoxy-1-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)-, (R)-
Database identifiers
- CAS
112139-14-7- PubChem CID
- 456579
Properties
Computed structural properties
- XLogP
- -2.4
- Topological polar surface area
- 192 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 11
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 715
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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