ALLANTOIN BIOTIN

Iupac Name：5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,
4-d]imidazol-4-yl]pentanoic acid; (2,5-dioxoimidazolidin-4-yl)urea

CAS No.: 4492-73-3

Molecular Weight：402.42608

Modify Date.: 2022-11-29 13:03

1. Names and Identifiers

1.1 Name: ALLANTOIN BIOTIN
1.2 Synonyms: 1H-Thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-2-oxo-, (3aS,4S,6aR)-, compd. with (2,5-dioxo-4-imidazolidinyl)urea (1:1) 1H-Thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-2-oxo-, (3aS,4S,6aR)-, compd. with N-(2,5-dioxo-4-imidazolidinyl)urea (1:1) 1H-Thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-2-oxo-, [3aS-(3aα,4β,6aα)]-, compd. with (2,5-dioxo-4-imidazolidinyl)urea (1:1) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid,(2,5-dioxoimidazolidin-4-yl)urea Allantoin, compd. with biotin (1:1) Biotin, compd. with allantoin Biotin, compd. with allantoin (1:1) Urea, (2,5-dioxo-4-imidazolidinyl)-, mono[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanoate] Urea, (2,5-dioxo-4-imidazolidinyl)-, mono[[3aS-(3aα,4β,6aα)]-hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanoate]

1.6 Inchi: InChI=1S/C10H16N2O3S.C4H6N4O3/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;5-3(10)6-1-2(9)8-4(11)7-1/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);1H,(H3,5,6,10)(H2,7,8,9,11)/t6-,7-,9-;/m0./s1

1.8 Canonical Smiles: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2.C1(C(=O)NC(=O)N1)NC(=O)N

1.9 Isomers Smiles: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2.C1(C(=O)NC(=O)N1)NC(=O)N

2. Properties

3. MSDS

no data available

no data available

4. Other Information

4.0 Manufacturing Info: 1H-Thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-2-oxo-, (3aS,4S,6aR)-, compd. with N-(2,5-dioxo-4-imidazolidinyl)urea (1:1): INACTIVE

4.1 Use Classification: Cosmetics -> Antiseborrhoeic; Skin protecting; Soothing

5. Computational chemical data

Molecular Weight: 402.42608g/mol
Molecular Formula: C₁₄H₂₂N₆O₆S
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 402.13215362
Monoisotopic Mass: 402.13215362
Complexity: 523
Rotatable Bond Count: 6
Hydrogen Bond Donor Count: 7
Hydrogen Bond Acceptor Count: 7
Topological Polar Surface Area: 217
Heavy Atom Count: 27
Defined Atom Stereocenter Count: 3
Undefined Atom Stereocenter Count: 1
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 2
CACTVS Substructure Key Fingerprint: AAADceBzuABAAAAAAAAAAAAAAAAAAWLEgAAAAAAAAAAWAAAAAAAAHgQQCAAACCjFwASBCALAAggIAAGQGAAAAAAAABAAAIGIAACAQBIggCAUQAAMFyIgAAGYyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==