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Fursultiamine
CAS: 804-30-8 | C17H26N4O3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
804-30-8
Molecular Formula:
C17H26N4O3S2
Molecular Mass:
398.55 g/mol
Names and Synonyms:
Fursultiamine
N-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-[(tetrahydrofurfuryl)dithio]-1-butenyl]formamide
Fursultiamine
Judolor
Thiamine tetrahydrofurfuryl disulfide
TTFD
Tetrahydrofurfuryl thiamine disulfide
Diteftin
Adventan
Fursultiamin
Linamin
Retar B1
Thiamin tetrahydrofurfuryl disulfide
Formamide, N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-[[(tetrahydro-2-furanyl)methyl]dithio]-1-buten-1-yl]-
Formamide, N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-[(tetrahydrofurfuryl)dithio]-1-butenyl]-
Formamide, N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-[[(tetrahydro-2-furanyl)methyl]dithio]-1-butenyl]-
N-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-[[(tetrahydro-2-furanyl)methyl]dithio]-1-buten-1-yl]formamide
Alinamin F
Identifiers:
SMILES:
CC(=C(CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)[nH]c1=N
InChI:
InChI=1S/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)
Key Properties
Melting Point
132 °C (decomp)
CAS Common Chemistry
Density
1.29 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 398.55 g/mol | CAS Common Chemistry |
| 398.5540000000001 g/mol | RDKit | |
| 398.1446326920001 g/mol | RDKit | |
| Density | 1.29 g/cm³ | CAS Common Chemistry |
| 1.29 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=CN(C(=C(SSCC1OCCC1)CCO)C)CC2=CN=C(N=C2N)C | CAS Common Chemistry |
| InChI | InChI=1S/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) | CAS Common Chemistry |
| InChI Key | InChIKey=JTLXCMOFVBXEKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132 °C (decomp) | CAS Common Chemistry |
| Name | Fursultiamine | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 102.30000000000001 Ų | RDKit |
| LogP | 2.33029 | RDKit |
| Molar Refractivity | 104.21220000000005 | RDKit |
