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CAS 13230-99-4 7,9-dihydro-3H-purine-2,8-dione molecular structure lightbox
CAS RN: 13230-99-4

7,9-dihydro-3H-purine-2,8-dione

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251207 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS13230-99-4
  • Purity/Analytical Methods: >99.0%
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13230-99-4 / 7,9-dihydro-3H-purine-2,8-dione

Standard CAS: 13230-99-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13230-99-4
Multi CAS
No
Molecular Formula
C5H4N4O2
Molecular Weight
152.110000
Exact Mass
152.033425
SMILES
C1=NC(=O)NC2=C1NC(=O)N2
InChI
InChI=1S/C5H4N4O2/c10-4-6-1-2-3(8-4)9-5(11)7-2/h1H,(H3,6,7,8,9,10,11)
InChIKey
PRUGQYWGIVNHEM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
3
H-bond donors
3
Molar refractivity
37.34
TPSA
94.4

LogP / Solubility

WLOGP
-1.06
MLOGP
-0.94
XLogP3
-1.7
Consensus LogP
-1.23
Log S (ESOL)
-0.72
Class (ESOL)
Very soluble
Log S (Ali)
-0.04
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.23
Class (SILICOS-IT)
Highly 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)
-4.4

Drug-likeness / Medicinal Chemistry

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

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