Basic information
- CAS
1342253-77-3- Standard SMILES
CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCCNC(=O)c1ccc(CNC(=O)CN2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2)cc1.[Ga+3]- InChIKey
CUSSKFGZGIXQLJ-VIJMLNJNSA-K- Molecular formula
- C60H77GaN14O14
- Average molar mass
- 1,288.1 g/mol
- Monoisotopic mass
- 1,286.49994
Names & identifiers
- Preferred name
- Pentixafor gallium
- IUPAC
- gallium 2-[4,7-bis(carboxylatomethyl)-10-[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
Names & synonyms
Pentixafor gallium1XQX0T8D0ZUNII-1XQX0T8D0Z1342253-77-3GALLIUM BOCLATIXAFORTIDE
Database identifiers
- CAS
1342253-77-3- PubChem CID
- 54575321
- UNII
- 1XQX0T8D0Z
Properties
Computed structural properties
- Topological polar surface area
- 413 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 19
- Rotatable bonds
- 20
- Heavy atoms
- 89
- Formal charge
- 0
- Complexity
- 2,320
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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