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CAS 131474-72-1 N2-Phenoxyacetyl-3′,5′-O-(1,1,3,3-tetraisopropyl-1,3-disiloxanediyl)guanosine molecular structure lightbox
CAS RN: 131474-72-1

N2-Phenoxyacetyl-3′,5′-O-(1,1,3,3-tetraisopropyl-1,3-disiloxanediyl)guanosine

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260201 10mg / 50mg / 200mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINN929103
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131474-72-1 / N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide

Standard CAS: 131474-72-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131474-72-1
Multi CAS
No
Molecular Formula
C30H45N5O8Si2
Molecular Weight
659.900000
Exact Mass
659.280666
SMILES
CC(C)[Si]1(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)NC(=O)COC5=CC=CC=C5)O)O[Si](O1)(C(C)C)C(C)C)C(C)C
InChI
InChI=1S/C30H45N5O8Si2/c1-17(2)44(18(3)4)40-14-22-26(42-45(43-44,19(5)6)20(7)8)25(37)29(41-22)35-16-31-24-27(35)33-30(34-28(24)38)32-23(36)15-39-21-12-10-9-11-13-21/h9-13,16-20,22,25-26,29,37H,14-15H2,1-8H3,(H2,32,33,34,36,38)/t22-,25-,26-,29-/m1/s1
InChIKey
RRWDFNRJFKNJIJ-QTWDEJAXSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
15
Fraction Csp3
0.6
Rotatable bonds
9
H-bond acceptors
11
H-bond donors
3
Molar refractivity
172.44
TPSA
159.05

LogP / Solubility

WLOGP
4.35
MLOGP
3.88
XLogP3
4.35
Consensus LogP
4.19
Log S (ESOL)
-6.33
Class (ESOL)
Insoluble
Log S (Ali)
-8.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.64
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.66

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
7

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