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CAS 146877-92-1 Sodium ((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphate hydrate(2:1:x) molecular structure lightbox
CAS RN: 146877-92-1

Sodium ((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphate hydrate(2:1:x)

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  • Product code: LINS899754
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146877-92-1 / disodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;hydrate

Standard CAS: 146877-92-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
146877-92-1
Multi CAS
No
Molecular Formula
C10H14N5Na2O8P
Molecular Weight
409.200000
Exact Mass
409.037538
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)N.O.[Na+].[Na+]
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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 12 of 12 companies. For more detailed information, please visit ECHA C&L website.

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