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CAS 2104-68-9 8-CHLOROGUANOSINE molecular structure lightbox
CAS RN: 2104-68-9

8-CHLOROGUANOSINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260502 25mg / 50mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2104-68-9
  • Purity/Analytical Methods: >99.0%
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2104-68-9 / 2-amino-8-chloro-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

Standard CAS: 2104-68-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2104-68-9
Multi CAS
No
Molecular Formula
C10H12ClN5O5
Molecular Weight
317.680000
Exact Mass
317.052696
SMILES
C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC(=N3)N)N=C2Cl)O)O)O
InChI
InChI=1S/C10H12ClN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20)/t2-,4-,5-,8-/m1/s1
InChIKey
KZEYUNCYYKKCIX-UMMCILCDSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
9
H-bond donors
5
Molar refractivity
70.58
TPSA
159.51

LogP / Solubility

WLOGP
-2.03
MLOGP
-1.78
XLogP3
-0.9
Consensus LogP
-1.57
Log S (ESOL)
-0.71
Class (ESOL)
Very soluble
Log S (Ali)
-0.7
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.28
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)
-6.1

Drug-likeness / Medicinal Chemistry

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

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