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CAS 1246818-54-1 2-Amino-6,8-dihydroxypurine Hydrochloride molecular structure lightbox
CAS RN: 1246818-54-1

2-Amino-6,8-dihydroxypurine Hydrochloride

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260514 10mg In stock Inquiry
Batchno.20250104 25mg In stock Inquiry
  • Product code: starshine_CAS1246818-54-1
  • Purity/Analytical Methods: >99.0%
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1246818-54-1 / 2-amino-7,9-dihydro-1H-purine-6,8-dione;hydrochloride

Standard CAS: 1246818-54-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1246818-54-1
Multi CAS
No
Molecular Formula
C5H6ClN5O2
Molecular Weight
203.590000
Exact Mass
203.021002
SMILES
C12=C(NC(=O)N1)N=C(NC2=O)N.Cl
InChI
InChI=1S/C5H5N5O2.ClH/c6-4-8-2-1(3(11)10-4)7-5(12)9-2;/h(H5,6,7,8,9,10,11,12);1H
InChIKey
NZKRTEBHJIBRHK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
H-bond acceptors
4
H-bond donors
4
Molar refractivity
49
TPSA
120.42

LogP / Solubility

WLOGP
-1.06
MLOGP
-0.93
XLogP3
-1.06
Consensus LogP
-1.02
Log S (ESOL)
-0.95
Class (ESOL)
Very soluble
Log S (Ali)
-0.47
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.11
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)
-4.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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