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CAS 208445-07-2 Rp-8-pCPT-Cyclic GMPS (sodium salt) molecular structure lightbox
CAS RN: 208445-07-2

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

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2 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS208445-07-2
  • Purity/Analytical Methods: >99.0%
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208445-07-2 / 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-(4-chlorophenyl)sulfanyl-1H-purin-6-one

Standard CAS: 208445-07-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
208445-07-2
Multi CAS
No
Molecular Formula
C16H14ClN5NaO6PS2
Molecular Weight
525.900000
Exact Mass
524.970935
SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)N=C3SC5=CC=C(C=C5)Cl)O)OP(=S)(O1)[O-].[Na+]
InChI
InChI=1S/C16H15ClN5O6PS2.Na/c17-6-1-3-7(4-2-6)31-16-19-9-12(20-15(18)21-13(9)24)22(16)14-10(23)11-8(27-14)5-26-29(25,30)28-11;/h1-4,8,10-11,14,23H,5H2,(H,25,30)(H3,18,20,21,24);/q;+1/p-1/t8-,10-,11-,14-,29?;/m1./s1
InChIKey
JERAACMSJYSCBY-OZOPYAHTSA-M

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
15
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
12
H-bond donors
3
Molar refractivity
113.16
TPSA
160.57

LogP / Solubility

WLOGP
-2.23
MLOGP
-1.92
XLogP3
-2.23
Consensus LogP
-2.13
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.59
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)
-7.51

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
6

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