CAS 163706-58-9 (2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(6-((2-(methylthio)ethyl)amino)-2-((3,3,3-trifluoropropyl)thio)-9H-purin-9-yl)tetrahydrofuran-3,4-diol molecular structure

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CAS RN: 163706-58-9

(2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(6-((2-(methylthio)ethyl)amino)-2-((3,3,3-trifluoropropyl)thio)-9H-purin-9-yl)tetrahydrofuran-3,4-diol

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7 package records6 with current stock1 grade group

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Batch No.	Package	Availability	Warehouse	Lead Time	Inquiry
Batchno.20250517	100mg	In stock	Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu		Inquiry
Batchno.20251209	10g	In stock	Shanghai, Shenzhen		Inquiry
Batchno.20260415	1g	In stock	Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu		Inquiry
Batchno.20250721	250mg	In stock	Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu		Inquiry
Batchno.20251017	250mg / 1g / 5g	Out of stock		5-7 business days	Inquiry
Batchno.20260611	25g	In stock	Shanghai		Inquiry
Batchno.20260225	5g	In stock	Shanghai		Inquiry

Product code: LINR899459

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163706-58-9 / (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol

Standard CAS: 163706-58-9 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

163706-58-9

Multi CAS

Molecular Formula

C16H22F3N5O4S2

Molecular Weight

469.500000

Exact Mass

469.106531

SMILES

CSCCNC1=C2C(=NC(=N1)SCCC(F)(F)F)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

InChI

InChI=1S/C16H22F3N5O4S2/c1-29-5-3-20-12-9-13(23-15(22-12)30-4-2-16(17,18)19)24(7-21-9)14-11(27)10(26)8(6-25)28-14/h7-8,10-11,14,25-27H,2-6H2,1H3,(H,20,22,23)/t8-,10-,11-,14-/m1/s1

InChIKey

ZGVUPMJCZYBIDI-IDTAVKCVSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.69

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

106.6

TPSA

125.55

LogP / Solubility

WLOGP

1.26

MLOGP

1.14

XLogP3

2.6

Consensus LogP

1.67

Log S (ESOL)

-3.17

Class (ESOL)

Poorly soluble

Log S (Ali)

-4.32

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-4.84

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

P-gp substrate

Yes

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Log Kp (skin permeation)

-4.69

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

4.5

Safety & Transport

Pictogram(s)

Irritant

Signal

Warning

GHS Hazard Statements

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

Precautionary Statement Codes

P264, P280, P302+P352, P321, P332+P317, and P362+P364

(2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(6-((2-(methylthio)ethyl)amino)-2-((3,3,3-trifluoropropyl)thio)-9H-purin-9-yl)tetrahydrofuran-3,4-diol

Product Availability

163706-58-9 / (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

Safety & Transport

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