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CAS 119794-51-3 2′-O-tert-Butyldimethylsilyl-N4-acetyl-cytidine molecular structure lightbox
CAS RN: 119794-51-3

2′-O-tert-Butyldimethylsilyl-N4-acetyl-cytidine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250415 1g Out of stock 15 business days Inquiry
  • Product code: LINO929949
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119794-51-3 / N-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide

2'-TBDMS-Ac-rC | N-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide | 2/'-TBDMS-Ac-rC

Standard CAS: 119794-51-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
119794-51-3
Multi CAS
Yes
Molecular Formula
C17H29N3O6Si
Molecular Weight
399.500000
Exact Mass
399.182562
SMILES
CC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[Si](C)(C)C(C)(C)C)O)O
InChI
InChI=1S/C17H29N3O6Si/c1-10(21)18-12-7-8-20(16(24)19-12)15-14(23)13(22)11(26-15)9-25-27(5,6)17(2,3)4/h7-8,11,13-15,22-23H,9H2,1-6H3,(H,18,19,21,24)/t11-,13-,14-,15-/m1/s1
InChIKey
WVZROKQICURVJD-NMFUWQPSSA-N
Synonyms
2'-TBDMS-Ac-rC N-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide 2/'-TBDMS-Ac-rC

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
3
Molar refractivity
101.87
TPSA
122.91

LogP / Solubility

WLOGP
0.84
MLOGP
0.77
XLogP3
0.84
Consensus LogP
0.82
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.56

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
4.5

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