10-(2-Hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid

HCID 60715CAS 120041-08-9

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Basic information

Standard SMILES: CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIKey: IQUHNCOJRJBMSU-UHFFFAOYSA-N
Molecular formula: C17H32N4O7
Average molar mass: 404.5 g/mol
Monoisotopic mass: 404.22709936

Overview

H3HP-DO3A is a tricarboxylic acid that consists of 1,4,7,10-tetraazacyclododecane bearing three carboxymethyl substituents at positions 1, 4 and 7 as well as a 2-hydroxypropyl group at position 10. It is a conjugate acid of a HP-DO3A(3-). It derives from a hydride of a 1,4,7,10-tetraazacyclododecane.

Names & identifiers

Preferred name: 10-(2-Hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid
IUPAC: 2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
English name: GADOTERIDOL RELATED COMPOUND A (50 MG) (10-(2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODE-CANE-1,4,7-TRIACETIC ACID)
Molecular formula: C17H32N4O7
Molecular weight: 404.46

Names & synonyms

120041-08-9B30KIN2I3Q10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 10-(2-hydroxypropyl)-2-(4,7-Bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl)acetic acidRefChem:1057195Desgadolinium GadoteridolHP-DO3AH3HP-DO3A2,2',2''-(10-(2-Hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid1,4,7-tris(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane

Show more names

2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecan-1-Gadoteridol Related Compound A (10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic (1287642)

2,2',2''-[10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetic acidGadoteridol Related Compound AGadoteridol Impurity 11UNII-B30KIN2I3QSCHEMBL277275CHEMBL1615776CHEBI:37387IQUHNCOJRJBMSU-UHFFFAOYSA-N

Database identifiers

CAS: 120041-08-9
PubChem CID: 60715
DTXSID: DTXSID20275657
ChEBI: CHEBI:37387
UNII: B30KIN2I3Q
Nikkaji: J702.576I

Properties

Computed structural properties

XLogP: -8.2
Topological polar surface area: 145 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 11
Rotatable bonds: 8
Heavy atoms: 28
Formal charge: 0
Complexity: 488

Experimental & physicochemical properties

DrugsPharmaceuticals

Physicochemical properties

Major Application: pharmaceutical (small molecule)
InChI: 1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKey: IQUHNCOJRJBMSU-UHFFFAOYSA-N
SMILES: N1(CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)CC(O)C
FDA UNII: 30 KIN2I3Q · B30KIN2I3Q
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
WGK Germany: 3 · WGK 3
HS Code: 2942000000 · 2942000000
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

wgk: WGK 3
hs_code: 2942000000
Storage Class: 11 - Combustible Solids

Chemistry & industry

Applications

UsesDesgadolinium Gadoteridol is an impurity in the synthesis of Gadoteridol (G125900), which is used an MRI contrast chelating agent.

Suppliers21 total

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Additional notes · 1 item

DefinitionChEBI: H3HP-DO3A is a tricarboxylic acid that consists of 1,4,7,10-tetraazacyclododecane bearing three carboxymethyl substituents at positions 1, 4 and 7 as well as a 2-hydroxypropyl group at position 10. It is a conjugate acid of a HP-DO3A(3-). It derives from a hydride of a 1,4,7,10-tetraazacyclododecane.