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CAS 22242-96-2 Jaspamycin molecular structure lightbox
CAS RN: 22242-96-2

Jaspamycin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250506 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS22242-96-2
  • Purity/Analytical Methods: >99.0%
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22242-96-2 / 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Standard CAS: 22242-96-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22242-96-2
Multi CAS
No
Molecular Formula
C12H12N4O5
Molecular Weight
292.250000
Exact Mass
292.080770
SMILES
C1=C(C2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CNC2=O)C#N
InChI
InChI=1S/C12H12N4O5/c13-1-5-2-16(10-7(5)11(20)15-4-14-10)12-9(19)8(18)6(3-17)21-12/h2,4,6,8-9,12,17-19H,3H2,(H,14,15,20)/t6-,8-,9-,12-/m1/s1
InChIKey
SKDKFLFSBDYEDO-WOUKDFQISA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
4
Molar refractivity
68.08
TPSA
144.39

LogP / Solubility

WLOGP
-1.79
MLOGP
-1.57
XLogP3
-2.1
Consensus LogP
-1.82
Log S (ESOL)
-0.71
Class (ESOL)
Very soluble
Log S (Ali)
-0.66
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.31
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5

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