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CAS 306305-07-7 Adenosine, 2′-deoxy-4′-C-ethynyl- molecular structure lightbox
CAS RN: 306305-07-7

Adenosine, 2′-deoxy-4′-C-ethynyl-

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1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250620 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS306305-07-7
  • Purity/Analytical Methods: >99.0%
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306305-07-7 / (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol

Standard CAS: 306305-07-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
306305-07-7
Multi CAS
Yes
Molecular Formula
C12H13N5O3
Molecular Weight
275.260000
Exact Mass
275.101839
InChI
InChI=1S/C12H13N5O3/c1-2-12(4-18)7(19)3-8(20-12)17-6-16-9-10(13)14-5-15-11(9)17/h1,5-8,18-19H,3-4H2,(H2,13,14,15)/t7-,8+,12+/m0/s1
InChIKey
HMIGVKANVVLEOA-JOAULVNJSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
3
Molar refractivity
69.13
TPSA
119.31

LogP / Solubility

WLOGP
-0.95
MLOGP
-0.82
XLogP3
-0.6
Consensus LogP
-0.79
Log S (ESOL)
-1.15
Class (ESOL)
Soluble
Log S (Ali)
-1.13
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.9
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)
-5.07

Drug-likeness / Medicinal Chemistry

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

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