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CAS 208445-06-1 Rp-8-bromo-Cyclic GMPS (sodium salt) molecular structure lightbox
CAS RN: 208445-06-1

Rp-8-bromo-Cyclic GMPS (sodium salt)

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  • Product code: starshine_CAS208445-06-1
  • Purity/Analytical Methods: >99.0%
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208445-06-1 / sodium 9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-1H-purin-6-one

Standard CAS: 208445-06-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
208445-06-1
Multi CAS
No
Molecular Formula
C10H10BrN5NaO6PS
Molecular Weight
462.150000
Exact Mass
460.917050
SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)N=C3Br)O)OP(=S)(O1)[O-].[Na+]
InChI
InChI=1S/C10H11BrN5O6PS/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(21-8)1-20-23(19,24)22-5/h2,4-5,8,17H,1H2,(H,19,24)(H3,12,14,15,18)/t2-,4-,5-,8-,23?/m1/s1
InChIKey
KRYIOQOBMVFLBO-CIZWMVDRSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
11
H-bond donors
3
Molar refractivity
85.29
TPSA
160.57

LogP / Solubility

WLOGP
-4.27
MLOGP
-3.73
XLogP3
-4.27
Consensus LogP
-4.09
Log S (ESOL)
-0.21
Class (ESOL)
Very soluble
Log S (Ali)
-0.26
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.76
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)
-8.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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