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CAS 120016-98-0 (2R,3S,5R)-2-((BIS(4-METHOXYPHENYL)(PHENYL)METHOXY)METHYL)-5-(2,4-DIOXO-5-(3-(2,2,2-TRIFLUOROACETAMIDO)PROP-1-YNYL)-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)TETRAHYDROFURAN-3-YL 2-CYANOETHYL DIISOPROPYLPHOSPHORAMIDITE molecular structure lightbox
CAS RN: 120016-98-0

(2R,3S,5R)-2-((BIS(4-METHOXYPHENYL)(PHENYL)METHOXY)METHYL)-5-(2,4-DIOXO-5-(3-(2,2,2-TRIFLUOROACETAMIDO)PROP-1-YNYL)-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)TETRAHYDROFURAN-3-YL 2-CYANOETHYL DIISOPROPYLPHOSPHORAMIDITE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250303 10mg / 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS120016-98-0
  • Purity/Analytical Methods: >99.0%
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120016-98-0 / N-[3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide

(2R,3S,5R)-2-((BIS(4-METHOXYPHENYL)(PHENYL)METHOXY)METHYL)-5-(2,4-DIOXO-5-(3-(2,2,2-TRIFLUOROACETAMIDO)PROP-1-YNYL)-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)TETRAHYDROFURAN-3-YL 2-CYANOETHYL DIISOPROPYLPHOSPHORAMIDITE | (2R,3S,5R)-2-((Bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-5-(2,4-dioxo-5-(3-(2,2,2-trifluoroacetamido)prop-1-yn-1-yl)-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl (2-cyanoethyl) diisopropylphosphoramidite

Standard CAS: 120016-98-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
120016-98-0
Multi CAS
Yes
Molecular Formula
C44H49F3N5O9P
Molecular Weight
879.900000
Exact Mass
879.322000
SMILES
CC(C)N(C(C)C)P(OCCC#N)O[C@H]1C[C@@H](O[C@@H]1COC(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC)N5C=C(C(=O)NC5=O)C#CCNC(=O)C(F)(F)F
InChI
InChI=1S/C44H49F3N5O9P/c1-29(2)52(30(3)4)62(59-25-11-23-48)61-37-26-39(51-27-31(40(53)50-42(51)55)12-10-24-49-41(54)44(45,46)47)60-38(37)28-58-43(32-13-8-7-9-14-32,33-15-19-35(56-5)20-16-33)34-17-21-36(57-6)22-18-34/h7-9,13-22,27,29-30,37-39H,11,24-26,28H2,1-6H3,(H,49,54)(H,50,53,55)/t37-,38+,39+,62?/m0/s1
InChIKey
RFMRPWLCRWMIEK-OOJPWNKJSA-N
Synonyms
(2R,3S,5R)-2-((BIS(4-METHOXYPHENYL)(PHENYL)METHOXY)METHYL)-5-(2,4-DIOXO-5-(3-(2,2,2-TRIFLUOROACETAMIDO)PROP-1-YNYL)-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)TETRAHYDROFURAN-3-YL 2-CYANOETHYL DIISOPROPYLPHOSPHORAMIDITE (2R,3S,5R)-2-((Bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-5-(2,4-dioxo-5-(3-(2,2,2-trifluoroacetamido)prop-1-yn-1-yl)-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl (2-cyanoethyl) diisopropylphosphoramidite

Computed Properties

Structural Parameters

Heavy atom count
62
Aromatic heavy atom count
24
Fraction Csp3
0.41
Rotatable bonds
18
H-bond acceptors
12
H-bond donors
2
Molar refractivity
224.14
TPSA
166.37

LogP / Solubility

WLOGP
6.54
MLOGP
5.84
XLogP3
5.9
Consensus LogP
6.09
Log S (ESOL)
-8.51
Class (ESOL)
Insoluble
Log S (Ali)
-11.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.97
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.44

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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