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CAS 80288-49-9 3-(2-FURANYLMETHYL)-3,7-DIHYDRO-1,8-DIMETHYL-1H-PURINE-2,6-DIONE molecular structure lightbox
CAS RN: 80288-49-9

3-(2-FURANYLMETHYL)-3,7-DIHYDRO-1,8-DIMETHYL-1H-PURINE-2,6-DIONE

  • Product code: SSC-189210
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 80288-49-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

80288-49-9 / 3-(furan-2-ylmethyl)-1,8-dimethyl-7H-purine-2,6-dione

Standard CAS: 80288-49-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
80288-49-9
Multi CAS
Yes
Molecular Formula
C12H12N4O3
Molecular Weight
260.250000
Exact Mass
260.090940
InChI
InChI=1S/C12H12N4O3/c1-7-13-9-10(14-7)16(6-8-4-3-5-19-8)12(18)15(2)11(9)17/h3-5H,6H2,1-2H3,(H,13,14)
InChIKey
KGQZGCIVHYLPBH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
14
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
68.14
TPSA
85.82

LogP / Solubility

WLOGP
0.37
MLOGP
0.34
XLogP3
0.6
Consensus LogP
0.44
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.9
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)
-4.04

Drug-likeness / Medicinal Chemistry

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

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