Spermidine-d6
カタログ番号 B8084160
分子量: 151.28 g/mol
InChIキー: ATHGHQPFGPMSJY-RCKJUGKUSA-N
注意: 研究専用です。人間または獣医用ではありません。
Patent
US05639599
Procedure details
0.2 mM ea dATP, dGTP, dCTP, dTTP
Identifiers
|
REACTION_CXSMILES
|
C1N=[C:5]2[N:7]([C@@H:10]3O[C@H:13](COP(OP(OP(O)(O)=O)(O)=O)(O)=O)[C@@H:12](O)[CH2:11]3)C=N[C:4]2=[C:3](N)[N:2]=1.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][CH2:13][CH2:12][CH2:11][CH2:10][NH:7][CH2:5][CH2:4][CH2:3][NH2:2]
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
C1=NC(=C2C(=N1)N(C=N2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
|
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
US05639599
Procedure details
0.2 mM ea dATP, dGTP, dCTP, dTTP
Identifiers
|
REACTION_CXSMILES
|
C1N=[C:5]2[N:7]([C@@H:10]3O[C@H:13](COP(OP(OP(O)(O)=O)(O)=O)(O)=O)[C@@H:12](O)[CH2:11]3)C=N[C:4]2=[C:3](N)[N:2]=1.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][CH2:13][CH2:12][CH2:11][CH2:10][NH:7][CH2:5][CH2:4][CH2:3][NH2:2]
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
C1=NC(=C2C(=N1)N(C=N2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
|
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. |
