Calmangafodipir
tetracalcium;pentakis([4-[[carboxymethyl-[2-[carboxymethyl-[[3-hydroxy-5-[[hydroxy(oxido)phosphoryl]oxymethyl]-2-methyl-4-pyridinyl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl hydrogen phosphate);manganese(2+)
Molecular Identity
Calmangafodipir
tetracalcium;pentakis([4-[[carboxymethyl-[2-[carboxymethyl-[[3-hydroxy-5-[[hydroxy(oxido)phosphoryl]oxymethyl]-2-methyl-4-pyridinyl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl hydrogen phosphate);manganese(2+)
PubChem CID: 146019463
2D Structure
Properties
C110H150Ca4MnN20O70P10
Molecular Formula
3397.40
Molecular Weight
g/mol
3396.4086
Exact Mass
Da
1430
TPSA
May have limited oral absorption
30
H-Bond Donors
90
H-Bond Acceptors
902
Complexity
SMILES
Canonical SMILES
SMILES: CC1=NC=C(C(=C1O)CN(CCN(CC2=C(C(=NC=C2COP(=O)(O)[O-])C)O)CC(=O)O)CC(=O)O)COP(=O)(O)[O-].CC1=NC=C(C(=C1O)CN(CCN(CC2=C(C(=NC=C2COP(=O)(O)[O-])C)O)CC(=O)O)CC(=O)O)COP(=O)(O)[O-].CC1=NC=C(C(=C1O)CN(CCN(CC2=C(C(=NC=C2COP(=O)(O)[O-])C)O)CC(=O)O)CC(=O)O)COP(=O)(O)[O-].CC1=NC=C(C(=C1O)CN(CCN(CC2=C(C(=NC=C2COP(=O)(O)[O-])C)O)CC(=O)O)CC(=O)O)COP(=O)(O)[O-].CC1=NC=C(C(=C1O)CN(CCN(CC2=C(C(=NC=C2COP(=O)(O)[O-])C)O)CC(=O)O)CC(=O)O)COP(=O)(O)[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Mn+2]Isomeric SMILES
SMILES: CC1=NC=C(C(=C1O)CN(CCN(CC2=C(C(=NC=C2COP(=O)(O)[O-])C)O)CC(=O)O)CC(=O)O)COP(=O)(O)[O-].CC1=NC=C(C(=C1O)CN(CCN(CC2=C(C(=NC=C2COP(=O)(O)[O-])C)O)CC(=O)O)CC(=O)O)COP(=O)(O)[O-].CC1=NC=C(C(=C1O)CN(CCN(CC2=C(C(=NC=C2COP(=O)(O)[O-])C)O)CC(=O)O)CC(=O)O)COP(=O)(O)[O-].CC1=NC=C(C(=C1O)CN(CCN(CC2=C(C(=NC=C2COP(=O)(O)[O-])C)O)CC(=O)O)CC(=O)O)COP(=O)(O)[O-].CC1=NC=C(C(=C1O)CN(CCN(CC2=C(C(=NC=C2COP(=O)(O)[O-])C)O)CC(=O)O)CC(=O)O)COP(=O)(O)[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Mn+2]Synonyms(12)
calmangafodipirPledoxN0JZU0WGU5Calmangafodipir (Ca4Mn(dpdp)5)PP100-01Ca4Mn(DPDP)5Tetracalcium monomanganese penta(dipyridoxyl diphosphate)1401243-67-1RefChem:123006PLED-based MnSOD MimeticPP-095CALMANGAFODIPIR [WHO-DD]
Data from PubChem (NCBI)
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