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CAS 217178-62-6 Stampidine molecular structure lightbox
CAS RN: 217178-62-6

Stampidine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250710 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS217178-62-6
  • Purity/Analytical Methods: >99.0%
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217178-62-6 / methyl (2R)-2-[[(4-bromophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate

Standard CAS: 217178-62-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
217178-62-6
Multi CAS
No
Molecular Formula
C20H23BrN3O8P
Molecular Weight
544.300000
Exact Mass
543.040610
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(N[C@H](C)C(=O)OC)OC3=CC=C(C=C3)Br
InChI
InChI=1S/C20H23BrN3O8P/c1-12-10-24(20(27)22-18(12)25)17-9-8-16(31-17)11-30-33(28,23-13(2)19(26)29-3)32-15-6-4-14(21)5-7-15/h4-10,13,16-17H,11H2,1-3H3,(H,23,28)(H,22,25,27)/t13-,16+,17-,33?/m1/s1
InChIKey
VPABMVYNSQRPBD-AOJMVMDXSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
9
H-bond acceptors
9
H-bond donors
2
Molar refractivity
122.05
TPSA
137.95

LogP / Solubility

WLOGP
2.42
MLOGP
2.17
XLogP3
1.7
Consensus LogP
2.1
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.28
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
No
Log Kp (skin permeation)
-4.32

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
4.5

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