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CAS 78771-34-3 Guanosine 5′-(trihydrogen diphosphate), 3′-O-methyl- (9CI) molecular structure lightbox
CAS RN: 78771-34-3

Guanosine 5′-(trihydrogen diphosphate), 3′-O-methyl- (9CI)

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251230 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS78771-34-3
  • Purity/Analytical Methods: >99.0%
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78771-34-3 / [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methyl phosphono hydrogen phosphate

Standard CAS: 78771-34-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
78771-34-3
Multi CAS
Yes
Molecular Formula
C11H17N5O11P2
Molecular Weight
457.230000
Exact Mass
457.039980
InChI
InChI=1S/C11H17N5O11P2/c1-24-7-4(2-25-29(22,23)27-28(19,20)21)26-10(6(7)17)16-3-13-5-8(16)14-11(12)15-9(5)18/h3-4,6-7,10,17H,2H2,1H3,(H,22,23)(H2,19,20,21)(H3,12,14,15,18)/t4-,6-,7-,10-/m1/s1
InChIKey
LBHMDBPTFLRYQU-KQYNXXCUSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
9
Fraction Csp3
0.55
Rotatable bonds
7
H-bond acceptors
12
H-bond donors
6
Molar refractivity
92.18
TPSA
241.57

LogP / Solubility

WLOGP
-1.8
MLOGP
-1.55
XLogP3
-4.1
Consensus LogP
-2.48
Log S (ESOL)
-1.31
Class (ESOL)
Soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.98
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)
-6.79

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
5

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