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CAS 182007-86-9 2′-O-tert-Butyldimethylsilyl-N2-isobutyryl-guanosine molecular structure lightbox
CAS RN: 182007-86-9

2′-O-tert-Butyldimethylsilyl-N2-isobutyryl-guanosine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250809 250mg / 1g Out of stock 15 business days Inquiry
  • Product code: LINO928988
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182007-86-9 / N-[9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

Standard CAS: 182007-86-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
182007-86-9
Multi CAS
No
Molecular Formula
C20H33N5O6Si
Molecular Weight
467.600000
Exact Mass
467.220010
SMILES
CC(C)C(=O)NC1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C20H33N5O6Si/c1-10(2)16(28)23-19-22-15-12(17(29)24-19)21-9-25(15)18-14(13(27)11(8-26)30-18)31-32(6,7)20(3,4)5/h9-11,13-14,18,26-27H,8H2,1-7H3,(H2,22,23,24,28,29)/t11-,13-,14-,18-/m1/s1
InChIKey
HKUCCPHGYWSUOP-XWXWGSFUSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
9
Fraction Csp3
0.7
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
4
Molar refractivity
120.69
TPSA
151.59

LogP / Solubility

WLOGP
1.36
MLOGP
1.22
XLogP3
1.36
Consensus LogP
1.31
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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