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CAS 307314-31-4 2′-DEOXYPSEUDOISOCYTIDINE CEP molecular structure lightbox
CAS RN: 307314-31-4

2′-DEOXYPSEUDOISOCYTIDINE CEP

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260518 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS307314-31-4
  • Purity/Analytical Methods: >99.0%
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307314-31-4 / N'-[5-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-pyrimidin-2-yl]-N,N-dimethylmethanimidamide

Standard CAS: 307314-31-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
307314-31-4
Multi CAS
Yes
Molecular Formula
C42H53N6O7P
Molecular Weight
784.900000
Exact Mass
784.371335
InChI
InChI=1S/C42H53N6O7P/c1-29(2)48(30(3)4)56(53-24-12-23-43)55-38-25-37(36-26-44-41(46-40(36)49)45-28-47(5)6)54-39(38)27-52-42(31-13-10-9-11-14-31,32-15-19-34(50-7)20-16-32)33-17-21-35(51-8)22-18-33/h9-11,13-22,26,28-30,37-39H,12,24-25,27H2,1-8H3,(H,44,46,49)/b45-28+/t37-,38+,39-,56?/m1/s1
InChIKey
QXRSTXQTKUQHPR-IWXRBAEGSA-N

Computed Properties

Structural Parameters

Heavy atom count
56
Aromatic heavy atom count
24
Fraction Csp3
0.43
Rotatable bonds
19
H-bond acceptors
11
H-bond donors
1
Molar refractivity
217.28
TPSA
143.76

LogP / Solubility

WLOGP
7.51
MLOGP
6.68
XLogP3
5.1
Consensus LogP
6.43
Log S (ESOL)
-8.5
Class (ESOL)
Insoluble
Log S (Ali)
-11.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.27
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)
-2.18

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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