ALLANTOIN CALCIUM PANTOTHENATE

Iupac Name：calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;(2,5-dioxoimidazolidin-4-yl)urea

CAS No.: 4207-41-4

Molecular Weight：417.43

Modify Date.: 2022-11-29 12:38

1. Names and Identifiers

1.1 Name: ALLANTOIN CALCIUM PANTOTHENATE
1.2 Synonyms: Allantoin calcium D-pantothenate calcium,3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid,(2,5-dioxoimidazolidin-4-yl)urea

1.6 Inchi: InChI=1S/C9H17NO5.C4H6N4O3.Ca/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;5-3(10)6-1-2(9)8-4(11)7-1;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);1H,(H3,5,6,10)(H2,7,8,9,11);/q;;+2/t7-;;/m0../s1

1.8 Canonical Smiles: CC(C)(CO)C(C(=O)NCCC(=O)O)O.C1(C(=O)NC(=O)N1)NC(=O)N.[Ca+2]

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

2. Properties

3. Other Information

4. Computational chemical data

Molecular Weight: 417.43g/mol
Molecular Formula: C₁₃H₂₃CaN₅O₈+₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 417.1172536
Monoisotopic Mass: 417.1172536
Complexity: 464
Rotatable Bond Count: 7
Hydrogen Bond Donor Count: 8
Hydrogen Bond Acceptor Count: 8
Topological Polar Surface Area: 220
Heavy Atom Count: 27
Defined Atom Stereocenter Count: 1
Undefined Atom Stereocenter Count: 1
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 3
CACTVS Substructure Key Fingerprint: AAADceBzvAAAAAgAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADhThgAYDCALAAgAIAAGQGAIAAAAAAAAAAIHIAACCUBgAgCAUQAAPFyKQAAAiAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==