IUPAC name
gadolinium(3+) ion trisodium 2-{[1-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)-3-[(4,4-diphenylcyclohexyl phosphonato)oxy]propan-2-yl](carboxylatomethyl)amino}acetate hydrate
SMILES
O.[Na+].[Na+].[Na+].[Gd+3].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC(COP([O-])(=O)OC1CCC(CC1)(C1=CC=CC=C1)C1=CC=CC=C1)N(CC([O-])=O)CC([O-])=O
Compound class
Contrast Media; Diagnostic Agents; Paramagnetic Contrast Media; Magnetic Resonance Imaging Contrast Media;
Therapeutic area
Gadofosveset trisodium is indicated for use as a contrast agent in magnetic resonance angiography (MRA) to evaluate aortoiliac occlusive disease (AIOD) in adults with known or suspected peripheral vascular disease.
Common name
Gadofosveset trisodium
IUPAC name
gadolinium(3+) ion trisodium 2-{[1-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)-3-[(4,4-diphenylcyclohexyl phosphonato)oxy]propan-2-yl](carboxylatomethyl)amino}acetate hydrate
SMILES
O.[Na+].[Na+].[Na+].[Gd+3].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC(COP([O-])(=O)OC1CCC(CC1)(C1=CC=CC=C1)C1=CC=CC=C1)N(CC([O-])=O)CC([O-])=O
INCHI
InChI=1S/C33H44N3O14P.Gd.3Na.H2O/c37-28(38)18-34(15-16-35(19-29(39)40)20-30(41)42)17-26(36(21-31(43)44)22-32(45)46)23-49-51(47,48)50-27-11-13-33(14-12-27,24-7-3-1-4-8-24)25-9-5-2-6-10-25;;;;;/h1-10,26-27H,11-23H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48);;;;;1H2/q;+3;3*+1;/p-6
FORMULA
C33H40GdN3Na3O15P
Common name
Gadofosveset trisodium
IUPAC name
gadolinium(3+) ion trisodium 2-{[1-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)-3-[(4,4-diphenylcyclohexyl phosphonato)oxy]propan-2-yl](carboxylatomethyl)amino}acetate hydrate
Molecular weight
731.640
clogP
1.496
clogS
-5.587
HBond Acceptor
17
HBond Donor
0
Total Polar Surface Area
268.96
Number of Rings
3
Rotatable Bond
23
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00068 | N-methylethanamine |
|
N(CC)C | 0.0429 |
| FDBF00069 | N-methylpropan-1-amine |
|
N(CCC)C | 0.0148 |
| FDBF00070 | N-ethylethanamine |
|
N(CC)CC | 0.0240 |
| FDBF00107 | 2-(methylamino)acetic acid |
|
N(C)CC(=O)O | 0.0034 |
| FDBF00208 | propan-2-amine |
|
CC(N)C | 0.0210 |
| FDBF00355 | cyclohexane |
|
C1CCCCC1 | 0.0127 |
| FDBF00446 | 2-(dimethylamino)acetic acid |
|
CN(CC(=O)O)C | 0.0014 |
| FDBF03554 | 2-(isopropylamino)acetic acid |
|
CC(C)NCC(=O)O | 0.0007 |
