CAS RN: 102029-87-8
ADENOSINE 5′-DIPHOSPHATE DI(MONOCYCLOHEXYLAMMONIUM) SALT
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock2 grade groups
- Product code: SSC-003274
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.1g
- Available purity: ＞95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | ＞95% | 0 Out of Stock | Hong Kong | Inquiry |
102029-87-8 / [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;bis(cyclohexanamine)
Cyclohexanaminium ((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl hydrogendiphosphate | Adp Di(monocyclohexylammonium) salt | Adenosine 5'-diphosphate bis(cyclohexylammonium) salt
Basic Information
CAS
102029-87-8
Multi CAS
Yes
Molecular Formula
C22H41N7O10P2
Molecular Weight
625.500000
Exact Mass
625.239015
SMILES
C1CCC(CC1)N.C1CCC(CC1)N.C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
InChI
InChI=1S/C10H15N5O10P2.2C6H13N/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;2*7-6-4-2-1-3-5-6/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);2*6H,1-5,7H2/t4-,6-,7-,10-;;/m1../s1
InChIKey
SCOUEIPNDLFPCX-IDIVVRGQSA-N
Synonyms
Cyclohexanaminium ((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl hydrogendiphosphate
Adp Di(monocyclohexylammonium) salt
Adenosine 5'-diphosphate bis(cyclohexylammonium) salt
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate;cyclohexylazanium
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
9
Fraction Csp3
0.77
Rotatable bonds
6
H-bond acceptors
14
H-bond donors
8
Molar refractivity
146.69
TPSA
284.64
LogP / Solubility
WLOGP
0.81
MLOGP
0.76
XLogP3
0.81
Consensus LogP
0.79
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.96
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5
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