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CAS 187479-00-1 7-iodo-8-aza-7-deaza-2′-deoxyadenosine molecular structure lightbox
CAS RN: 187479-00-1

7-iodo-8-aza-7-deaza-2′-deoxyadenosine

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260108 50mg / 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS187479-00-1
  • Purity/Analytical Methods: >99.0%
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187479-00-1 / (2R,3S,5R)-5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol

Standard CAS: 187479-00-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
187479-00-1
Multi CAS
No
Molecular Formula
C10H12IN5O3
Molecular Weight
377.140000
Exact Mass
376.998490
SMILES
C1[C@@H]([C@H](O[C@H]1N2C3=NC=NC(=C3C(=N2)I)N)CO)O
InChI
InChI=1S/C10H12IN5O3/c11-8-7-9(12)13-3-14-10(7)16(15-8)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,13,14)/t4-,5+,6+/m0/s1
InChIKey
KCZVJYNVMSXJGY-KVQBGUIXSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
3
Molar refractivity
74.07
TPSA
119.31

LogP / Solubility

WLOGP
-0.35
MLOGP
-0.28
XLogP3
-0.1
Consensus LogP
-0.24
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.06
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-5.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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