Basic information
- CAS
4480-58-4- Standard SMILES
CNC1C(OC2C(OC3C(O)C(O)C(N=C(N)N)C(O)C3N=C(N)N)OC(C)C2(O)C=NNC(=O)c2ccncc2)OC(CO)C(O)C1O- InChIKey
JCBKYEIGGFKWPQ-UHFFFAOYSA-N- Molecular formula
- C27H44N10O12
- Average molar mass
- 700.7 g/mol
- Monoisotopic mass
- 700.31401688
Names & identifiers
- Preferred name
- N,N'-{(1R,2R,3S,4R,5R,6S)-4-[(5-Deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-{[2-(pyridine-4-carbonyl)hydrazinylidene]methyl}-alpha-L-lyxofuranosyl)oxy]-2,5,6-trihydroxycyclohexane-1,3-diyl}diguanidine
- IUPAC
- N-[[5-[2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolan-3-yl]methylideneamino]pyridine-4-carboxamide
Names & synonyms
orb2815125N,N'-{(1R,2R,3S,4R,5R,6S)-4-[(5-Deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-{[2-(pyridine-4-carbonyl)hydrazinylidene]methyl}-alpha-L-lyxofuranosyl)oxy]-2,5,6-trihydroxycyclohexane-1,3-diyl}diguanidine
Database identifiers
- CAS
4480-58-4- PubChem CID
- 98111
- DTXSID
DTXSID001017016
Properties
Computed structural properties
- XLogP
- -7.1
- Topological polar surface area
- 374 Ų
- Hydrogen bond donors
- 13
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 11
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,210
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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