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CAS 153631-19-7 1-((2R,3R,4R,5R)-5-((bis(4-Methoxyphenyl)(phenyl)Methoxy)Methyl)-4-hydroxy-3-Methoxytetrahydrofuran-2-yl)-5-MethylpyriMidine-2,4(1H,3H)-dione molecular structure lightbox
CAS RN: 153631-19-7

1-((2R,3R,4R,5R)-5-((bis(4-Methoxyphenyl)(phenyl)Methoxy)Methyl)-4-hydroxy-3-Methoxytetrahydrofuran-2-yl)-5-MethylpyriMidine-2,4(1H,3H)-dione

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250416 100mg / 250mg / 500mg / 1g / 5g / 10g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS153631-19-7
  • Purity/Analytical Methods: >99.0%
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153631-19-7 / 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

Standard CAS: 153631-19-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
153631-19-7
Multi CAS
No
Molecular Formula
C32H34N2O8
Molecular Weight
574.600000
Exact Mass
574.231516
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)OC
InChI
InChI=1S/C32H34N2O8/c1-20-18-34(31(37)33-29(20)36)30-28(40-4)27(35)26(42-30)19-41-32(21-8-6-5-7-9-21,22-10-14-24(38-2)15-11-22)23-12-16-25(39-3)17-13-23/h5-18,26-28,30,35H,19H2,1-4H3,(H,33,36,37)/t26-,27-,28-,30-/m1/s1
InChIKey
VFLOXJCZWDDILQ-NODMTMHWSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
24
Fraction Csp3
0.31
Rotatable bonds
10
H-bond acceptors
9
H-bond donors
2
Molar refractivity
155.04
TPSA
121.24

LogP / Solubility

WLOGP
3.14
MLOGP
2.81
XLogP3
3.2
Consensus LogP
3.05
Log S (ESOL)
-5.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.2
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.99

Drug-likeness / Medicinal Chemistry

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

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