| CAS Number | 1222468-90-7 |
| Catalog Number | AG00J0TA(AGN-PC-0WG8BI) |
| Chemical Name | p-NCS-Bz-DFO |
| IUPAC Name | N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[(4-isothiocyanatophenyl)carbamothioylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide |
| InChI | InChI=1S/C33H52N8O8S2/c1-26(42)39(47)22-8-2-5-19-34-29(43)15-17-31(45)40(48)23-9-3-6-20-35-30(44)16-18-32(46)41(49)24-10-4-7-21-36-33(51)38-28-13-11-27(12-14-28)37-25-50/h11-14,47-49H,2-10,15-24H2,1H3,(H,34,43)(H,35,44)(H2,36,38,51) |
| InChI Key | HBAYEVATSBINBX-UHFFFAOYSA-N |
| MDL Number | MFCD01073475 |
| Molecular Formula | C33H52N8O8S2 |
| Molecular Weight | 752.9448 |
| SMILES | O=C(N(O)CCCCCNC(NC1=CC=C(N=C=S)C=C1)=S)CCC(NCCCCCN(C(CCC(NCCCCCN(C(C)=O)O)=O)=O)O)=O |
| UNII | TMK6ND3QJH |
| Synonyms | 4-isothiocyanatobenzyl-desferrioxamine,
Df-Bz-NCS,
p-isothiocyanatobenzyl-desferrioxamine,
TMK6ND3QJH,
UNII-TMK6ND3QJH,
1222468-90-7,
Deferoxamine-p-SCN,
p-SCN-Bn-deferoxamine,
p-NCS-Bz-DFO,
SCHEMBL17182979,
p-Isothiocyanatobenzyl-desferrioxamine,
FC-8201,
N'-[5-[[4-[[5-(Acetylhydroxyamino)pentyl]amino]-1,4-dioxobutyl]hydroxyamino]pentyl]-N-[5-[3-(4-isothiocyanatophenyl)thioureido]pentyl]-N-hydroxysuccinamide,
n1-hydroxy-n1-(5-(4-(hydroxy(5-(3-(4-isothiocyanatophenyl)thioureido) pentyl)amino)-4-oxobutanamido)pentyl)-n4-(5-(N-hydroxyacetamido)pentyl)succinamide,
N4-(5-((4-((5-(Acetylhydroxyamino)pentyl)amino)-1,4-dioxobutyl)hydroxyamino)pentyl)-N1-hydroxy-N1-(5-((((4-isothiocyanatophenyl)amino)thioxomethyl)amino)pentyl)butanediamide,
no entry,
|
| Complexity | 1140 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 752.335g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 51 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 7 |
| Isotope Atom Count | 0 |
| Molecular Weight | 752.947g/mol |
| Monoisotopic Mass | 752.335g/mol |
| Rotatable Bond Count | 26 |
| Topological Polar Surface Area | 280A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number