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CAS 17676-65-2 5-CHLORO-ARA-C molecular structure lightbox
CAS RN: 17676-65-2

5-CHLORO-ARA-C

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251010 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS17676-65-2
  • Purity/Analytical Methods: >99.0%
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17676-65-2 / 4-amino-5-chloro-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

Standard CAS: 17676-65-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17676-65-2
Multi CAS
No
Molecular Formula
C9H12ClN3O5
Molecular Weight
277.660000
Exact Mass
277.046548
SMILES
C1=C(C(=NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)N)Cl
InChI
InChI=1S/C9H12ClN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6+,8-/m1/s1
InChIKey
LOFVQBRIYOQFDZ-MNCSTQPFSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
4
Molar refractivity
60.93
TPSA
130.83

LogP / Solubility

WLOGP
-1.91
MLOGP
-1.67
XLogP3
-1.5
Consensus LogP
-1.69
Log S (ESOL)
-0.47
Class (ESOL)
Very soluble
Log S (Ali)
-0.46
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.12
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)
-5.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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