1-(5'-(L-Citrullylamino)-5'-deoxy-beta-D-allofuranosyluronic acid)uracil
Basic information
- CAS
86632-65-7- Standard SMILES
NC(=O)NCCC[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
CBYNLXDCLVCZJB-MJDMCLFPSA-N- Molecular formula
- C16H24N6O9
- Average molar mass
- 444.4 g/mol
- Monoisotopic mass
- 444.16047636
Names & identifiers
- Preferred name
- 1-(5'-(L-Citrullylamino)-5'-deoxy-beta-D-allofuranosyluronic acid)uracil
- IUPAC
- (2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-2-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
Names & synonyms
86632-65-71-(5'-(L-Citrullylamino)-5'-deoxy-beta-D-allofuranosyluronic acid)uracilDTXSID4010069761-[5'-(L-Citrullylamino)-5'-deoxy-.beta.-D- allofuranosyluronic acid]uracil(2S)-2-[[(2S)-2-amino-5-ureido-pentanoyl]amino]-2-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]acetic acid1-[(4xi)-5-{[(2S)-2-Amino-1-hydroxy-5-{[hydroxy(imino)methyl]amino}pentylidene]amino}-5-deoxy-beta-D-ribo-hexofuranuronosyl]-4-hydroxypyrimidin-2(1H)-one1-{5-[(2-Amino-1-hydroxy-5-{[hydroxy(imino)methyl]amino}pentylidene)amino]-5-deoxyhexofuranuronosyl}-4-hydroxypyrimidin-2(1H)-one
Database identifiers
- CAS
86632-65-7- PubChem CID
- 456516
- DTXSID
DTXSID401006976
Properties
Computed structural properties
- XLogP
- -6.4
- Topological polar surface area
- 247 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 9
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 775
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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