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CAS 252337-60-3 5-[N-(6-AMINOHEXYL)-3-(E)-ACRYLAMIDO]-5′-O-(DIMETHOXYTRITYL)-2′-DEOXYURIDINE molecular structure lightbox
CAS RN: 252337-60-3

5-[N-(6-AMINOHEXYL)-3-(E)-ACRYLAMIDO]-5′-O-(DIMETHOXYTRITYL)-2′-DEOXYURIDINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251207 25mg / 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS252337-60-3
  • Purity/Analytical Methods: >99.0%
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252337-60-3 / (E)-N-(6-aminohexyl)-3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide

Standard CAS: 252337-60-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
252337-60-3
Multi CAS
No
Molecular Formula
C39H46N4O8
Molecular Weight
698.800000
Exact Mass
698.331564
SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H](C[C@@H](O4)N5C=C(C(=O)NC5=O)/C=C/C(=O)NCCCCCCN)O
InChI
InChI=1S/C39H46N4O8/c1-48-31-17-13-29(14-18-31)39(28-10-6-5-7-11-28,30-15-19-32(49-2)20-16-30)50-26-34-33(44)24-36(51-34)43-25-27(37(46)42-38(43)47)12-21-35(45)41-23-9-4-3-8-22-40/h5-7,10-21,25,33-34,36,44H,3-4,8-9,22-24,26,40H2,1-2H3,(H,41,45)(H,42,46,47)/b21-12+/t33-,34+,36+/m0/s1
InChIKey
LZRVIYIHUBJELH-JFYNCNQLSA-N

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
24
Fraction Csp3
0.36
Rotatable bonds
17
H-bond acceptors
10
H-bond donors
4
Molar refractivity
193.69
TPSA
167.13

LogP / Solubility

WLOGP
3.86
MLOGP
3.46
XLogP3
3.5
Consensus LogP
3.61
Log S (ESOL)
-5.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.45
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)
-4.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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