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CAS 21869-84-1 7-allyl-2-amino-1H-purin-6(7H)-one molecular structure lightbox
CAS RN: 21869-84-1

7-allyl-2-amino-1H-purin-6(7H)-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260115 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS21869-84-1
  • Purity/Analytical Methods: >99.0%
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21869-84-1 / 2-amino-7-prop-2-enyl-1H-purin-6-one

Standard CAS: 21869-84-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21869-84-1
Multi CAS
No
Molecular Formula
C8H9N5O
Molecular Weight
191.190000
Exact Mass
191.080710
SMILES
C=CCN1C=NC2=C1C(=O)NC(=N2)N
InChI
InChI=1S/C8H9N5O/c1-2-3-13-4-10-6-5(13)7(14)12-8(9)11-6/h2,4H,1,3H2,(H3,9,11,12,14)
InChIKey
JLXNWMULWUSNNZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
52.76
TPSA
89.59

LogP / Solubility

WLOGP
-0.11
MLOGP
-0.1
XLogP3
-0.4
Consensus LogP
-0.2
Log S (ESOL)
-1.3
Class (ESOL)
Soluble
Log S (Ali)
-1.05
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.05
Class (SILICOS-IT)
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)
-3.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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