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CAS 10470-57-2 BETA,GAMMA-METHYLENEGUANOSINE 5′-TRIPHOSPHATE SODIUM SALT molecular structure lightbox
CAS RN: 10470-57-2

BETA,GAMMA-METHYLENEGUANOSINE 5′-TRIPHOSPHATE SODIUM SALT

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Batchno.20260109 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS10470-57-2
  • Purity/Analytical Methods: >99.0%
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10470-57-2 / BETA,GAMMA-METHYLENEGUANOSINE 5′-TRIPHOSPHATE SODIUM SALT

GMPPCP | beta,gamma-Methyleneguanosine 5'-triphosphate sodium salt | G91287

Standard CAS: 10470-57-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
10470-57-2
Multi CAS
Yes
Molecular Formula
C11H18N5NaO13P3
Molecular Weight
544.200000
Exact Mass
544.001166
SMILES
C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N=C(NC2=O)N.[Na]
InChI
InChI=1S/C11H18N5O13P3.Na/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22;/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19);
InChIKey
BOCIJVWLZVQKJK-UHFFFAOYSA-N
Synonyms
GMPPCP beta,gamma-Methyleneguanosine 5'-triphosphate sodium salt G91287

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
9
Fraction Csp3
0.55
Rotatable bonds
8
H-bond acceptors
13
H-bond donors
8
Molar refractivity
107.84
TPSA
289.87

LogP / Solubility

WLOGP
-2.61
MLOGP
-2.25
XLogP3
-2.61
Consensus LogP
-2.49
Log S (ESOL)
-1.25
Class (ESOL)
Soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.99
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)
-7.89

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
5.5

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