CAS RN: 163706-06-7
CANGRELOR
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260527 | 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS163706-06-7
- Purity/Analytical Methods: >99.0%
163706-06-7 / [dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid
Basic Information
CAS
163706-06-7
Multi CAS
No
Molecular Formula
C17H25Cl2F3N5O12P3S2
Molecular Weight
776.400000
Exact Mass
774.948315
SMILES
CSCCNC1=C2C(=NC(=N1)SCCC(F)(F)F)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O)O
InChI
InChI=1S/C17H25Cl2F3N5O12P3S2/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32)/t8-,10-,11-,14-/m1/s1
InChIKey
PAEBIVWUMLRPSK-IDTAVKCVSA-N
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
9
Fraction Csp3
0.71
Rotatable bonds
15
H-bond acceptors
15
H-bond donors
7
Molar refractivity
152.68
TPSA
255.91
LogP / Solubility
WLOGP
2.85
MLOGP
2.58
XLogP3
-1
Consensus LogP
1.48
Log S (ESOL)
-5.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.87
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.43
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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