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CAS 849214-04-6 c-GpAp molecular structure lightbox
CAS RN: 849214-04-6

c-GpAp

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  • Product code: starshine_CAS849214-04-6
  • Purity/Analytical Methods: >99.0%
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849214-04-6 / 2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

Standard CAS: 849214-04-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
849214-04-6
Multi CAS
Yes
Molecular Formula
C20H24N10O13P2
Molecular Weight
674.400000
Exact Mass
674.099955
InChI
InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-10(31)12-6(40-18)1-38-45(36,37)43-13-7(2-39-44(34,35)42-12)41-19(11(13)32)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
InChIKey
RFCBNSCSPXMEBK-INFSMZHSSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
18
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
20
H-bond donors
7
Molar refractivity
143.43
TPSA
329.65

LogP / Solubility

WLOGP
-2.34
MLOGP
-2
XLogP3
-5.9
Consensus LogP
-3.41
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.34
Class (SILICOS-IT)
Moderately 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)
-8.5

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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