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CAS 313477-85-9 6-CHLORO-2-IODOPURINE-9-RIBOSIDE molecular structure lightbox
CAS RN: 313477-85-9

6-CHLORO-2-IODOPURINE-9-RIBOSIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250127 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS313477-85-9
  • Purity/Analytical Methods: >99.0%
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313477-85-9 / (2R,3R,4S,5R)-2-(6-chloro-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

Standard CAS: 313477-85-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
313477-85-9
Multi CAS
Yes
Molecular Formula
C11H10LiN4O4
Molecular Weight
412.570000
Exact Mass
411.943530
InChI
InChI=1S/C10H10ClIN4O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2/t3-,5-,6-,9-/m1/s1
InChIKey
BUXRSMOYQZICAU-UUOKFMHZSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
3
Molar refractivity
76.06
TPSA
113.52

LogP / Solubility

WLOGP
-0.3
MLOGP
-0.24
XLogP3
0.9
Consensus LogP
0.12
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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