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CAS 82855-62-7 Cytarabine Impurity 13 molecular structure lightbox
CAS RN: 82855-62-7

Cytarabine Impurity 13

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1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260201 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS82855-62-7
  • Purity/Analytical Methods: >99.0%
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82855-62-7 / [(2R,3R,4S,5R)-3,4-diacetyloxy-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate

Standard CAS: 82855-62-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
82855-62-7
Multi CAS
No
Molecular Formula
C17H19N5O8
Molecular Weight
421.400000
Exact Mass
421.123363
InChI
InChI=1S/C17H19N5O8/c1-9(23)27-6-12-14(28-10(2)24)15(29-11(3)25)16(30-12)21-5-4-13(20-17(21)26)22-8-18-7-19-22/h4-5,7-8,12,14-16H,6H2,1-3H3/t12-,14-,15+,16-/m1/s1
InChIKey
WLVWKXFSZYCKGR-DMRZNYOFSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
11
Fraction Csp3
0.47
Rotatable bonds
6
H-bond acceptors
13
Molar refractivity
95.07
TPSA
153.73

LogP / Solubility

WLOGP
-0.85
MLOGP
-0.72
XLogP3
-0.1
Consensus LogP
-0.56
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
Class (SILICOS-IT)
Moderately 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)
-5.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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