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molecular formula C7H19N3 B8084160 Spermidine-d6

Spermidine-d6

Cat. No. B8084160
M. Wt: 151.28 g/mol
InChI Key: ATHGHQPFGPMSJY-RCKJUGKUSA-N
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Patent
US05786183

Procedure details

0.2 mM each DATP, dGTP, dCTP, dTTP
Name
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Name
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two
Name
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Three
Name
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Four

Identifiers

REACTION_CXSMILES
[CH2:1]1[C@H:5]([N:6]2[C:10]3N=CN=[C:14]([NH2:15])[C:9]=3N=C2)O[C@H:3](COP(OP(OP(O)(O)=O)(O)=O)(O)=O)[C@H:2]1O.P(OC[C@H]1O[C@@H]([N:50]2C3N=C(N)NC(=O)C=3N=C2)C[C@@H]1O)(OP(OP(O)(O)=O)(O)=O)(=O)O.P(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)(OP(OP(O)(O)=O)(O)=O)(=O)O.OP(=O)(OC[C@H]1O[C@@H](N2C=C(C)C(=O)NC2=O)C[C@@H]1O)OP(=O)(OP(=O)(O)O)O>>[NH2:50][CH2:3][CH2:2][CH2:1][CH2:5][NH:6][CH2:10][CH2:9][CH2:14][NH2:15]

Inputs

Step One
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Step Two
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
P(O)(=O)(OP(=O)(O)OP(=O)(O)O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC=2C(=O)NC(N)=NC12)O
Step Three
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
P(O)(=O)(OP(=O)(O)OP(=O)(O)O)OC[C@@H]1[C@H](C[C@@H](O1)N1C(=O)N=C(N)C=C1)O
Step Four
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
OP(OP(O)(OP(O)(O)=O)=O)(OC[C@@H]1[C@@H](O)C[C@H](N2C(NC(C(C)=C2)=O)=O)O1)=O

Conditions

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

Outcomes

Product
Name
Type
Smiles
NCCCCNCCCN

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.
Patent
US05786183

Procedure details

0.2 mM each DATP, dGTP, dCTP, dTTP
Name
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Name
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two
Name
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Three
Name
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Four

Identifiers

REACTION_CXSMILES
[CH2:1]1[C@H:5]([N:6]2[C:10]3N=CN=[C:14]([NH2:15])[C:9]=3N=C2)O[C@H:3](COP(OP(OP(O)(O)=O)(O)=O)(O)=O)[C@H:2]1O.P(OC[C@H]1O[C@@H]([N:50]2C3N=C(N)NC(=O)C=3N=C2)C[C@@H]1O)(OP(OP(O)(O)=O)(O)=O)(=O)O.P(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C[C@@H]1O)(OP(OP(O)(O)=O)(O)=O)(=O)O.OP(=O)(OC[C@H]1O[C@@H](N2C=C(C)C(=O)NC2=O)C[C@@H]1O)OP(=O)(OP(=O)(O)O)O>>[NH2:50][CH2:3][CH2:2][CH2:1][CH2:5][NH:6][CH2:10][CH2:9][CH2:14][NH2:15]

Inputs

Step One
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Step Two
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
P(O)(=O)(OP(=O)(O)OP(=O)(O)O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC=2C(=O)NC(N)=NC12)O
Step Three
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
P(O)(=O)(OP(=O)(O)OP(=O)(O)O)OC[C@@H]1[C@H](C[C@@H](O1)N1C(=O)N=C(N)C=C1)O
Step Four
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
OP(OP(O)(OP(O)(O)=O)=O)(OC[C@@H]1[C@@H](O)C[C@H](N2C(NC(C(C)=C2)=O)=O)O1)=O

Conditions

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

Outcomes

Product
Name
Type
Smiles
NCCCCNCCCN

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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