Basic information
- CAS
120218-68-0- Standard SMILES
[N-]=[N+]=Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)O)[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC([N+](=O)[O-])=CC3[N+](=O)[O-]- InChIKey
ZSPCDKXXIQXEKT-QYOSTPAGSA-M- Molecular formula
- C16H14N11O16P2-
- Average molar mass
- 678.3 g/mol
- Monoisotopic mass
- 678.0095224
Overview
affinity probe for the Ca+-ATPase of sarcoplasmic reticulum
Names & identifiers
- Preferred name
- 2',3'-O (2,4,6-trinitrophenyl)-8-azidoadenosine diphosphate
- IUPAC
- [(3aR,4R,6R,6aR)-4-(6-amino-8-azidopurin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,3-diene]-6-yl]methyl phosphono phosphate
- English name
- 2',3'-O (2,4,6-trinitrophenyl)-8-azidoadenosine diphosphate
- Molecular formula
- C16H14N11O16P2
- Molecular weight
- 678.29
Names & synonyms
2,3-Tpadp120218-68-02',3'-O (2,4,6-Trinitrophenyl)-8-azidoadenosine diphosphate2'(3')-O-(2,4,6-Trinitrophenyl)-8-azidoadenosine 5'-diphosphateRefChem:80067TNP-8N3-ADPTNP-8N(3)-ADP[(3aR,4R,6R,6aR)-4-(6-amino-8-azidopurin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,3-diene]-6-yl]methyl phosphono phosphateAdenosine 5'-(trihydrogen diphosphate), 8-azido-2',3'-O-(2,4,6-trinitro-2,4-cyclohexadien-1-ylidene)-, ion(1-)2',3'-O (2,4,6-TRINITROPHENYL)-8-AZIDOADENOSINE D...
Database identifiers
- CAS
120218-68-0- PubChem CID
- 149358
Properties
Computed structural properties
- XLogP
- -2.5
- Topological polar surface area
- 365 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 7
- Heavy atoms
- 45
- Formal charge
- -1
- Complexity
- 1,460
Physicochemical properties
- pka
- 1.018 · 1.018±0.50(predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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