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CAS 2734909-87-4 c-di-AMP disodium molecular structure lightbox
CAS RN: 2734909-87-4

c-di-AMP disodium

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Batchno.20251028 10mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS2734909-87-4
  • Purity/Analytical Methods: >99.0%
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2734909-87-4 / disodium;(1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol

Standard CAS: 2734909-87-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2734909-87-4
Multi CAS
No
Molecular Formula
C20H22N10Na2O12P2
Molecular Weight
702.400000
Exact Mass
702.068929
SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O1)[O-])[O-].[Na+].[Na+]
InChI
InChI=1S/C20H24N10O12P2.2Na/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(31)13-7(39-19)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(12(14)32)30-6-28-10-16(22)24-4-26-18(10)30;;/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26);;/q;2*+1/p-2/t7-,8-,11-,12-,13-,14-,19-,20-;;/m1../s1
InChIKey
IXWPEIRAKLMJQW-VEQUCWRQSA-L

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
4
Molar refractivity
136.17
TPSA
315.34

LogP / Solubility

WLOGP
-8.89
MLOGP
-7.76
XLogP3
-8.89
Consensus LogP
-8.51
Log S (ESOL)
1.25
Class (ESOL)
Highly soluble
Log S (Ali)
1.1
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.91
Class (SILICOS-IT)
Highly 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)
-13.32

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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