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CAS 100047-42-5 6-(Methylthio)-1H-pyrazolo[3,4-d]pyriMidin-3(2H)-one molecular structure lightbox
CAS RN: 100047-42-5

6-(Methylthio)-1H-pyrazolo[3,4-d]pyriMidin-3(2H)-one

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250209 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-000196
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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: 1g
  • 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 100047-42-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

100047-42-5 / 6-methylsulfanyl-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one

100047-42-5 | 6-(METHYLTHIO)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3(2H)-ONE | 6-methylsulfanyl-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one

Standard CAS: 100047-42-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
100047-42-5
Multi CAS
Yes
Molecular Formula
C6H6N4OS
Molecular Weight
182.210000
Exact Mass
182.026232
SMILES
CSC1=NC=C2C(=N1)NNC2=O
InChI
InChI=1S/C6H6N4OS/c1-12-6-7-2-3-4(8-6)9-10-5(3)11/h2H,1H3,(H2,7,8,9,10,11)
InChIKey
AERITGXHLJUXPT-UHFFFAOYSA-N
Synonyms
100047-42-5 6-(METHYLTHIO)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3(2H)-ONE 6-methylsulfanyl-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one MFCD09754087 6-(Methylthio)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
46.29
TPSA
74.43

LogP / Solubility

WLOGP
0.37
MLOGP
0.32
XLogP3
0.6
Consensus LogP
0.43
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-1.32
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.27
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.57

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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