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CAS 1498305-51-3 N4-Acetyl-5′-O-DMT-2′-O-propynylcytidine 3′-CE phosphoramidite molecular structure lightbox
CAS RN: 1498305-51-3

N4-Acetyl-5′-O-DMT-2′-O-propynylcytidine 3′-CE phosphoramidite

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250809 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1498305-51-3
  • Purity/Analytical Methods: >99.0%
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1498305-51-3 / N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-prop-2-ynoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide

Standard CAS: 1498305-51-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1498305-51-3
Multi CAS
No
Molecular Formula
C44H52N5O9P
Molecular Weight
825.900000
Exact Mass
825.350265
SMILES
CC(C)N(C(C)C)P(OCCC#N)O[C@@H]1[C@H](O[C@H]([C@@H]1OCC#C)N2C=CC(=NC2=O)NC(=O)C)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC
InChI
InChI=1S/C44H52N5O9P/c1-9-27-54-41-40(58-59(56-28-13-25-45)49(30(2)3)31(4)5)38(57-42(41)48-26-24-39(46-32(6)50)47-43(48)51)29-55-44(33-14-11-10-12-15-33,34-16-20-36(52-7)21-17-34)35-18-22-37(53-8)23-19-35/h1,10-12,14-24,26,30-31,38,40-42H,13,27-29H2,2-8H3,(H,46,47,50,51)/t38-,40-,41-,42-,59?/m1/s1
InChIKey
JIMYWWYYWAHJAD-ZMHKPELYSA-N

Computed Properties

Structural Parameters

Heavy atom count
59
Aromatic heavy atom count
24
Fraction Csp3
0.41
Rotatable bonds
20
H-bond acceptors
13
H-bond donors
1
Molar refractivity
223.63
TPSA
155.63

LogP / Solubility

WLOGP
6.8
MLOGP
6.06
XLogP3
4.8
Consensus LogP
5.89
Log S (ESOL)
-8.23
Class (ESOL)
Insoluble
Log S (Ali)
-11.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.08
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)
-2.93

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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