CAS RN: 104835-70-3
ALPHA,BETA-METHYLENEADENOSINE 5′-DIPHOSPHATE SODIUM SALT
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250209 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS104835-70-3
- Purity/Analytical Methods: >99.0%
104835-70-3 / [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
MethADP (disodium salt) | alpha,beta-Methyleneadenosine 5'-diphosphate sodium salt | Adenosine 5'-(,-methylene)diphosphate (disodium salt)
Basic Information
CAS
104835-70-3
Multi CAS
Yes
Molecular Formula
C11H17N5O9P2
Molecular Weight
425.230000
Exact Mass
425.050151
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O)N
InChI
InChI=1S/C11H17N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKey
OLCWZBFDIYXLAA-IOSLPCCCSA-N
Synonyms
MethADP (disodium salt)
alpha,beta-Methyleneadenosine 5'-diphosphate sodium salt
Adenosine 5'-(,-methylene)diphosphate (disodium salt)
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
9
Fraction Csp3
0.55
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
6
Molar refractivity
88.35
TPSA
223.37
LogP / Solubility
WLOGP
-1.64
MLOGP
-1.41
XLogP3
-4.8
Consensus LogP
-2.62
Log S (ESOL)
-1.3
Class (ESOL)
Soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.79
Class (SILICOS-IT)
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)
-6.47
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
5
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