Fursultiamine

Thuốc Gốc

Small Molecule

CAS: 804-30-8

CTHH: C₁₇H₂₆N₄O₃S₂

PTK: 398.543

Compound used for therapy of thiamine deficiency. It has also been suggested for several non-deficiency disorders but has not yet proven useful. Fursultiamine is a vitamin B1 derivative.

Nhận Dạng Quốc Tế & Đặc Tính Hóa Học

Công thức hóa học

C₁₇H₂₆N₄O₃S₂

Phân tử khối

398.543

Monoisotopic mass

398.144632098

InChI

InChI=1/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+

InChI Key

InChIKey=JTLXCMOFVBXEKD-FOWTUZBSNA-N

IUPAC Name

N-[(2E)-5-hydroxy-3-[(oxolan-2-ylmethyl)disulfanyl]pent-2-en-2-yl]-N-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamide

Traditional IUPAC Name

TTFD

SMILES

C\C(N(CC1=CN=C(C)NC1=N)C=O)=C(\CCO)SSCC1CCCO1

Độ tan chảy

132

Độ hòa tan

1.56e-01 g/l

logP

-0.89

logS

-3.4

pKa (strongest acidic)

3.45

pKa (Strongest Basic)

12.41

PSA

98.01 Å²

Refractivity

120.32 m³·mol^-1

Polarizability

42.02 Å³

Rotatable Bond Count

H Bond Acceptor Count

H Bond Donor Count

Physiological Charge

Number of Rings

Bioavailability

Rule of Five

true

Tài Liệu Tham Khảo Thêm

drugbank

http://www.drugbank.ca/drugs/DB08966

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