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molecular formula C16H16ClNO4S B034678 Daltroban CAS No. 105218-03-9

Daltroban

Cat. No. B034678
M. Wt: 353.8 g/mol
InChI Key: IULOBWFWYDMECP-UHFFFAOYSA-N
Attention: For research use only. Not for human or veterinary use.
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Patent
US07175854B2

Procedure details

azathioprine sodium; cyclosporine; daltroban; gusperimus trihydrochloride; sirolimus; tacrolimus.
Name
azathioprine sodium
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Three
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Four
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Five
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Six

Identifiers

REACTION_CXSMILES
[CH3:1][N:2]1[C:6]([S:7][C:8]2[N:16]=[CH:15][N:14]=[C:10]3[N:11]=[CH:12][N-:13][C:9]=23)=[C:5]([N+:17]([O-:19])=[O:18])[N:4]=[CH:3]1.[Na+].CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@@H](C/C=C/C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O.C1C(CCNS(C2C=CC(Cl)=CC=2)(=O)=O)=CC=C(CC(O)=O)C=1.C(CCC(NC(O)C(NCCCCNCCCN)=O)=O)CCCNC(N)=N.Cl.C[C@H]1[C@@]2(O)O[C@H](C[C@H](OC)C(C)=CC=CC=C[C@@H](C)C[C@@H](C)C([C@H](OC)[C@H](O)C(C)=C[C@@H](C)C(C[C@@H]([C@@H](C[C@H]3C[C@@H](OC)[C@H](O)CC3)C)OC([C@H]3N(C(C2=O)=O)CCCC3)=O)=O)=O)CC1.C[C@H]1CC(C)=C[C@@H](CC=C)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(/C)=C/[C@H]2C[C@@H](OC)[C@H](O)CC2)OC(=O)[C@H]2N(CCCC2)C(=O)C(=O)[C@]2(O)O[C@@H]([C@@H](OC)C[C@H]2C)[C@@H](OC)C1>>[CH3:1][N:2]1[C:6]([S:7][C:8]2[N:16]=[CH:15][N:14]=[C:10]3[N:11]=[CH:12][NH:13][C:9]=23)=[C:5]([N+:17]([O-:19])=[O:18])[N:4]=[CH:3]1 |f:0.1,4.5|

Inputs

Step One
Name
azathioprine sodium
Quantity
0 (± 1) mol
Type
reactant
Smiles
CN1C=NC(=C1SC2=C3C(N=C[N-]3)=NC=N2)[N+](=O)[O-].[Na+]
Step Two
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
Step Three
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C1=CC(=CC=C1CCNS(=O)(=O)C=2C=CC(=CC2)Cl)CC(=O)O
Step Four
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(CCCNC(=N)N)CCC(=O)NC(C(=O)NCCCCNCCCN)O.Cl
Step Five
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)OC
Step Six
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC

Conditions

Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Outcomes

Product
Name
Type
Smiles
CN1C=NC(=C1SC2=C3C(N=CN3)=NC=N2)[N+](=O)[O-]

Source

Source
Open Reaction Database (ORD)
Description
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks.
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