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CAS 20813-76-7 5′-INOSINIC ACID DISODIUM SALT HYDRATE molecular structure lightbox
CAS RN: 20813-76-7

5′-INOSINIC ACID DISODIUM SALT HYDRATE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251009 1g / 5g / 25g / 100g Confirm by inquiry Shanghai, Shandong 8-10 business days Inquiry
  • Product code: starshine_CAS20813-76-7
  • Purity/Analytical Methods: >99.0%
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20813-76-7 / disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate;octahydrate

Standard CAS: 20813-76-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20813-76-7
Multi CAS
No
Molecular Formula
C10H27N4Na2O16P
Molecular Weight
536.290000
Exact Mass
536.095506
SMILES
C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O.O.O.O.O.O.O.O.O.[Na+].[Na+]
InChI
InChI=1S/C10H13N4O8P.2Na.8H2O/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;;;;;;;;;;/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20);;;8*1H2/q;2*+1;;;;;;;;/p-2/t4-,6-,7-,10-;;;;;;;;;;/m1........../s1
InChIKey
QKWLBOYKTJDMLH-NAGQJCCQSA-L

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
11
H-bond donors
3
Molar refractivity
96.54
TPSA
437.68

LogP / Solubility

WLOGP
-16.01
MLOGP
-14.04
XLogP3
-16.01
Consensus LogP
-15.35
Log S (ESOL)
6.98
Class (ESOL)
Highly soluble
Log S (Ali)
7.6
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
9.66
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)
-17.36

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
4.5

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