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CAS 178925-48-9 N-blocked-5′-O-DMT 3′-CED iododeoxyuridine phosphoramidite molecular structure lightbox
CAS RN: 178925-48-9

N-blocked-5′-O-DMT 3′-CED iododeoxyuridine phosphoramidite

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260508 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS178925-48-9
  • Purity/Analytical Methods: >99.0%
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178925-48-9 / 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

Standard CAS: 178925-48-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
178925-48-9
Multi CAS
No
Molecular Formula
C39H46IN4O8P
Molecular Weight
856.700000
Exact Mass
856.209800
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)I
InChI
InChI=1S/C39H46IN4O8P/c1-26(2)44(27(3)4)53(50-22-10-21-41)52-34-23-36(43-24-33(40)37(45)42-38(43)46)51-35(34)25-49-39(28-11-8-7-9-12-28,29-13-17-31(47-5)18-14-29)30-15-19-32(48-6)20-16-30/h7-9,11-20,24,26-27,34-36H,10,22-23,25H2,1-6H3,(H,42,45,46)/t34-,35+,36+,53?/m0/s1
InChIKey
TVIUERSZLNUGGY-QMTPQUJBSA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
24
Fraction Csp3
0.41
Rotatable bonds
17
H-bond acceptors
11
H-bond donors
1
Molar refractivity
210.92
TPSA
137.27

LogP / Solubility

WLOGP
7.12
MLOGP
6.34
XLogP3
5.9
Consensus LogP
6.45
Log S (ESOL)
-8.85
Class (ESOL)
Insoluble
Log S (Ali)
-11.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.17
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)
-2.89

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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