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CAS 402846-49-5 Sodium ((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphate hydrate molecular structure lightbox
CAS RN: 402846-49-5

Sodium ((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphate hydrate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251007 1g / 5g / 10g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: LINS899598
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402846-49-5 / disodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;hydrate

Standard CAS: 402846-49-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
402846-49-5
Multi CAS
Yes
Molecular Formula
C10H14N5NA2O8P
Molecular Weight
409.200000
Exact Mass
409.037538
InChI
InChI=1S/C10H14N5O7P.2Na.H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;;;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);;;1H2/q;2*+1;/p-2/t4-,6-,7-,10-;;;/m1.../s1
InChIKey
HDDUZEKWRALMDG-MSQVLRTGSA-L

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
12
H-bond donors
3
Molar refractivity
72.83
TPSA
223.23

LogP / Solubility

WLOGP
-9.94
MLOGP
-8.73
XLogP3
-9.94
Consensus LogP
-9.54
Log S (ESOL)
3.9
Class (ESOL)
Highly soluble
Log S (Ali)
4.26
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
5.45
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)
-12.28

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
4.5

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