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CAS 138239-62-0 5′-O-DMT-5-methyluridine molecular structure lightbox
CAS RN: 138239-62-0

5′-O-DMT-5-methyluridine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250721 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS138239-62-0
  • Purity/Analytical Methods: >99.0%
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138239-62-0 / 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

Standard CAS: 138239-62-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
138239-62-0
Multi CAS
No
Molecular Formula
C31H32N2O8
Molecular Weight
560.600000
Exact Mass
560.215866
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)O)O
InChI
InChI=1S/C31H32N2O8/c1-19-17-33(30(37)32-28(19)36)29-27(35)26(34)25(41-29)18-40-31(20-7-5-4-6-8-20,21-9-13-23(38-2)14-10-21)22-11-15-24(39-3)16-12-22/h4-17,25-27,29,34-35H,18H2,1-3H3,(H,32,36,37)/t25-,26-,27-,29-/m1/s1
InChIKey
SWYBMSHCUZGERH-LTGLEFCMSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
24
Fraction Csp3
0.29
Rotatable bonds
9
H-bond acceptors
9
H-bond donors
3
Molar refractivity
150.25
TPSA
132.24

LogP / Solubility

WLOGP
2.49
MLOGP
2.23
XLogP3
2.7
Consensus LogP
2.47
Log S (ESOL)
-4.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.45
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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