4-amino-1-[(2R,3R,4S,5S,6S)-5-amino-6-[(2S,3S,4S,5S)-1-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6-pentahydroxyhexyl]-3,4-dihydroxyoxan-2-yl]pyrimidin-2-one
Basic information
- CAS
12706-94-4- Standard SMILES
Nc1ccn([C@@H]2O[C@H](C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@@H](N)[C@H](O)[C@H]2O)c(=O)n1- InChIKey
VQQSDVBOXQHCHU-MKBXKYJLSA-N- Molecular formula
- C21H37N5O14
- Average molar mass
- 583.5 g/mol
- Monoisotopic mass
- 583.23370087
Names & identifiers
- Preferred name
- 4-amino-1-[(2R,3R,4S,5S,6S)-5-amino-6-[(2S,3S,4S,5S)-1-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6-pentahydroxyhexyl]-3,4-dihydroxyoxan-2-yl]pyrimidin-2-one
- IUPAC
- 4-amino-1-[(2R,3R,4S,5S,6S)-5-amino-6-[(2S,3S,4S,5S)-1-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6-pentahydroxyhexyl]-3,4-dihydroxyoxan-2-yl]pyrimidin-2-one
Names & synonyms
1402-84-24-amino-1-[(2R,3R,4S,5S,6S)-5-amino-6-[(2S,3S,4S,5S)-1-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6-pentahydroxyhexyl]-3,4-dihydroxyoxan-2-yl]pyrimidin-2-one2(1H)-Pyrimidinone, 4-amino-1-[4-amino-6-O-(3-amino-3-deoxy-.beta.-D-glucopyranosyl)-4-deoxy-D-glycero-D-galacto-.beta.-D-gluco-undecopyranosyl]-1-N-(2-O-(3-Amino-3-deoxy-.beta.-D-glucopyranosyl)-4-amino-4-deoxy-D-glycero-D-gal acto-D-gluco-.beta.-D-undecapyranosyl)cytosine4-amino-1-[(2R,3R,4S,5S,6S)-5-amino-6-[(2S,3S,4S,5S)-1-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,3,4,5,6-pentahydroxy-hexyl]-3,4-dihydroxy-tetrahydropyran-2-yl]pyrimidin-2-one
Database identifiers
- CAS
12706-94-4- PubChem CID
- 461683
Properties
Computed structural properties
- XLogP
- -8.5
- Topological polar surface area
- 341 Ų
- Hydrogen bond donors
- 13
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 10
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 930
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…