Calcobutrol Sodium

Synopsis, Chemistry

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Also known as: Calcium sodium butrol, Po5286589k, Q27286665, 1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid, 10-(2,3-dihydroxy-1-(hydroxymethyl)propyl)-, calcium, sodium salt (1:1), (r*,s*)-(+/-)-

Molecular Formula

C₁₈H₃₁CaN₄NaO₉

Molecular Weight

510.5 g/mol

InChI Key

YZRJMLDIJKMCBB-FXUMYAARSA-K

FDA UNII

PO5286589K

1 2D Structure

Calcobutrol Sodium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;sodium;2-[4,10-bis(carboxylatomethyl)-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

2.1.2 InChI

InChI=1S/C18H34N4O9.Ca.Na/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);;/q;+2;+1/p-3/t14-,15-;;/m1../s1

2.1.3 InChI Key

YZRJMLDIJKMCBB-FXUMYAARSA-K

2.1.4 Canonical SMILES

C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])C(CO)C(CO)O)CC(=O)[O-].[Na+].[Ca+2]

2.1.5 Isomeric SMILES

C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])[C@H](CO)[C@@H](CO)O)CC(=O)[O-].[Na+].[Ca+2]

2.2 Other Identifiers

2.2.1 UNII

PO5286589K

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Calcium Sodium Butrol

2. Po5286589k

3. Q27286665

4. 1,4,7,10-tetraazacyclododecane-1,4,7-triacetic Acid, 10-(2,3-dihydroxy-1-(hydroxymethyl)propyl)-, Calcium, Sodium Salt (1:1), (r*,s*)-(+/-)-

2.4 Create Date

2015-03-18

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₃₁CaN₄NaO₉
Molecular Weight	510.5 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	7
Exact Mass	510.1614637 g/mol
Monoisotopic Mass	510.1614637 g/mol
Topological Polar Surface Area	194 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	532
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3