Basic information
- Standard SMILES
O=C([O-])CN1CCN(CC(=O)[O-])CCN(C(CO)C(O)CO)CCN(CC(=O)[O-])CC1.[Gd+3]- InChIKey
ZPDFIIGFYAHNSK-UHFFFAOYSA-K- Molecular formula
- C18H31GdN4O9
- Average molar mass
- 604.7 g/mol
- Monoisotopic mass
- 605.13321
Names & identifiers
- Preferred name
- Gadobutrol (JAN/USAN/INN)
- IUPAC
- 2-[4,10-bis(carboxylatomethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
Names & synonyms
Gadobutrol (JAN/USAN/INN)RefChem:1085633C18H31GdN4O9Gd-DO3A-butrolGadavist (TN)Gd-BT-DO3AGadobutrol Impurity 155SCHEMBL29113725ZPDFIIGFYAHNSK-UHFFFAOYSA-Kgadolinium(3+) 2-[4,7-bis(carboxylatomethyl)-10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetraazacyclododecan-1-yl]acetates3497AKOS040759383
Show more names
G0503D07420(10-((1SR,2RS)-2,3-Dihydroxy-1-(hydroxymethyl)propyl)-1,4,7,10-tetraazacyclodecane-1,4,7-triacetato(3-))gadolinium[1,4,7-Tris(carboxymethyl)-10-(1-(hydroxymethyl)-2,3-dihydroxypropyl)-1,4,7,10-tetraazacyclododecanato] gadolinium(III)2-[4,10-bis(carboxylatomethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)2-[4,10-bis(carboxylatomethyl)-7-[2,3-dihydroxy-1-(hydroxymethyl)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)gadolinium(III) 2,2',2''-(10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetateGadolinium, (10-(2,3-Dihydroxy-1-(hydroxymethyl)propyl)-1,4,7,10-tetraazacyclodecane-1,4,7-triacetato(3-)-N1,N4,N7,N10,O1,O4,O7)-
Database identifiers
- PubChem CID
- 15814656
- Nikkaji
- J561.812F
Properties
Computed structural properties
- Topological polar surface area
- 194 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 7
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 532
Related reactions
5 records
Compound notes
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