CAS RN: 1638750-96-5
ADU-S100 ammonium salt
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250920 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1638750-96-5
- Purity/Analytical Methods: >99.0%
1638750-96-5 / diazanium;(1R,6R,8R,9R,10S,15R,17R)-8,17-bis(6-aminopurin-9-yl)-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol
Basic Information
CAS
1638750-96-5
Multi CAS
No
Molecular Formula
C20H30N12O10P2S2
Molecular Weight
724.600000
Exact Mass
724.112452
SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=S)(OC[C@@H]5C([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)OP(=O)(O1)[S-])O)[O-].[NH4+].[NH4+]
InChI
InChI=1S/C20H24N10O10P2S2.2H3N/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(32)13-8(38-19)2-36-42(34,44)40-14-11(31)7(1-35-41(33,43)39-13)37-20(14)30-6-28-10-16(22)24-4-26-18(10)30;;/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,43)(H,34,44)(H2,21,23,25)(H2,22,24,26);2*1H3/t7-,8-,11?,12-,13-,14-,19-,20-,41?,42?;;/m1../s1
InChIKey
VZYXAGGQHVUTHM-LJFXOJISSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
18
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
22
H-bond donors
6
Molar refractivity
162.18
TPSA
348.21
LogP / Solubility
WLOGP
-0.84
MLOGP
-0.68
XLogP3
-0.84
Consensus LogP
-0.79
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly 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)
-7.74
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
10
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