calcium; 1-[2,5-bis(oxidanylidene)imidazolidin-4-yl]urea; 3-[[(2S)-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoate

Systemtic Name: calcium; 1-[2,5-bis(oxidanylidene)imidazolidin-4-yl]urea; 3-[[(2S)-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoate Openeye Name: calcium; 3-[[(2S)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoate; (2,5-dioxoimidazolidin-4-yl)urea CAS Name: calcium; 3-[[(2S)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]amino]propanoate; (2,5-dioxo-4-imidazolidinyl)urea IUPAC Name: calcium; 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate; (2,5-dioxoimidazolidin-4-yl)urea Traditional Name: calcium; allantoin; 3-[[(2S)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propionate Formula: C26H44CaN10O16 MolecularWeight: 792.76296

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.C1(C(=O)NC(=O)N1)NC(=O)N.C1(C(=O)NC(=O)N1)NC(=O)N.[Ca+2]

Isomeric SMILES

CC(C)(CO)[C@@H](C(=O)NCCC(=O)[O-])O.CC(C)(CO)[C@@H](C(=O)NCCC(=O)[O-])O.C1(C(=O)NC(=O)N1)NC(=O)N.C1(C(=O)NC(=O)N1)NC(=O)N.[Ca+2]

InChI

InChI=1S/2C9H17NO5.2C4H6N4O3.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;2*5-3(10)6-1-2(9)8-4(11)7-1;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);2*1H,(H3,5,6,10)(H2,7,8,9,11);/q;;;;+2/p-2/t2*7-;;;/m11.../s1