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CAS 142979-42-8 8-OXO-DA CEP molecular structure lightbox
CAS RN: 142979-42-8

8-OXO-DA CEP

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260410 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS142979-42-8
  • Purity/Analytical Methods: >99.0%
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142979-42-8 / N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-8-oxo-7H-purin-6-yl]benzamide

Standard CAS: 142979-42-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
142979-42-8
Multi CAS
No
Molecular Formula
C47H52N7O8P
Molecular Weight
873.900000
Exact Mass
873.361499
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)N5C6=NC=NC(=C6NC5=O)NC(=O)C7=CC=CC=C7
InChI
InChI=1S/C47H52N7O8P/c1-31(2)54(32(3)4)63(60-27-13-26-48)62-39-28-41(53-44-42(51-46(53)56)43(49-30-50-44)52-45(55)33-14-9-7-10-15-33)61-40(39)29-59-47(34-16-11-8-12-17-34,35-18-22-37(57-5)23-19-35)36-20-24-38(58-6)25-21-36/h7-12,14-25,30-32,39-41H,13,27-29H2,1-6H3,(H,51,56)(H,49,50,52,55)/t39-,40+,41+,63?/m0/s1
InChIKey
IJGKIUORDYSZMN-OBSXPSPESA-N

Computed Properties

Structural Parameters

Heavy atom count
63
Aromatic heavy atom count
33
Fraction Csp3
0.34
Rotatable bonds
19
H-bond acceptors
13
H-bond donors
2
Molar refractivity
239.42
TPSA
175.08

LogP / Solubility

WLOGP
8.35
MLOGP
7.43
XLogP3
6.6
Consensus LogP
7.46
Log S (ESOL)
-9.65
Class (ESOL)
Insoluble
Log S (Ali)
-12.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.55
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)
-2.13

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
8

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