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CAS 143060-53-1 5′-O-(4,4′-DIMETHOXYTRITYL)-N2-ISOBUTYRYL-8-OXO-2′-DEOXYGUANOSINE, 3′-[(2-CYANOETHYL)-(N,N-DIISOPROPYL)]PHOSPHORAMIDITE molecular structure lightbox
CAS RN: 143060-53-1

5′-O-(4,4′-DIMETHOXYTRITYL)-N2-ISOBUTYRYL-8-OXO-2′-DEOXYGUANOSINE, 3′-[(2-CYANOETHYL)-(N,N-DIISOPROPYL)]PHOSPHORAMIDITE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250731 25mg In stock Shanghai Inquiry
  • Product code: starshine_CAS143060-53-1
  • Purity/Analytical Methods: >99.0%
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143060-53-1 / N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6,8-dioxo-1,7-dihydropurin-2-yl]-2-methylpropanamide

Standard CAS: 143060-53-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
143060-53-1
Multi CAS
No
Molecular Formula
C44H54N7O9P
Molecular Weight
855.900000
Exact Mass
855.372063
SMILES
CC(C)C(=O)NC1=NC2=C(C(=O)N1)NC(=O)N2[C@H]3C[C@@H]([C@H](O3)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)OP(N(C(C)C)C(C)C)OCCC#N
InChI
InChI=1S/C44H54N7O9P/c1-27(2)40(52)48-42-47-39-38(41(53)49-42)46-43(54)50(39)37-25-35(60-61(58-24-12-23-45)51(28(3)4)29(5)6)36(59-37)26-57-44(30-13-10-9-11-14-30,31-15-19-33(55-7)20-16-31)32-17-21-34(56-8)22-18-32/h9-11,13-22,27-29,35-37H,12,24-26H2,1-8H3,(H,46,54)(H2,47,48,49,52,53)/t35-,36+,37+,61?/m0/s1
InChIKey
YLGHZAYWNYAERE-MXWPLEIRSA-N

Computed Properties

Structural Parameters

Heavy atom count
61
Aromatic heavy atom count
27
Fraction Csp3
0.43
Rotatable bonds
19
H-bond acceptors
13
H-bond donors
3
Molar refractivity
231.32
TPSA
195.05

LogP / Solubility

WLOGP
6.98
MLOGP
6.22
XLogP3
5.2
Consensus LogP
6.13
Log S (ESOL)
-8.62
Class (ESOL)
Insoluble
Log S (Ali)
-11.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.3
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)
-2.98

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
7.5

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