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CAS 51549-36-1 N4-Benzoyl-5′-O-tert-butyldimethylsilyl-2′-deoxycytidine molecular structure lightbox
CAS RN: 51549-36-1

N4-Benzoyl-5′-O-tert-butyldimethylsilyl-2′-deoxycytidine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250206 50mg / 250mg / 1g / 5g / 25g Confirm by inquiry Shandong, Shanghai 15 business days Inquiry
  • Product code: LINN929023
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51549-36-1 / N-[1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

Standard CAS: 51549-36-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
51549-36-1
Multi CAS
Yes
Molecular Formula
C22H31N3O5Si
Molecular Weight
445.600000
Exact Mass
445.203298
InChI
InChI=1S/C22H31N3O5Si/c1-22(2,3)31(4,5)29-14-17-16(26)13-19(30-17)25-12-11-18(24-21(25)28)23-20(27)15-9-7-6-8-10-15/h6-12,16-17,19,26H,13-14H2,1-5H3,(H,23,24,27,28)
InChIKey
CCPOWNJNXQQIFV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
2
Molar refractivity
120.58
TPSA
102.68

LogP / Solubility

WLOGP
3.17
MLOGP
2.82
XLogP3
3.17
Consensus LogP
3.05
Log S (ESOL)
-4.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.9
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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