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CAS 163706-36-3 cangrelor tetrasodium molecular structure lightbox
CAS RN: 163706-36-3

cangrelor tetrasodium

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  • Product code: starshine_CAS163706-36-3
  • Purity/Analytical Methods: >99.0%
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163706-36-3 / tetrasodium;[dichloro(phosphonato)methyl]-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate

Standard CAS: 163706-36-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
163706-36-3
Multi CAS
No
Molecular Formula
C17H21Cl2F3N5Na4O12P3S2
Molecular Weight
864.300000
Exact Mass
862.876092
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.[Na+].[Na+].[Na+].[Na+]
InChI
InChI=1S/C17H25Cl2F3N5O12P3S2.4Na/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);;;;/q;4*+1/p-4/t8-,10-,11-,14-;;;;/m1..../s1
InChIKey
COWWROCHWNGJHQ-OPKBHZIBSA-J

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
9
Fraction Csp3
0.71
Rotatable bonds
15
H-bond acceptors
19
H-bond donors
3
Molar refractivity
143.81
TPSA
267.23

LogP / Solubility

WLOGP
-11.66
MLOGP
-10.18
XLogP3
-11.66
Consensus LogP
-11.17
Log S (ESOL)
3
Class (ESOL)
Highly soluble
Log S (Ali)
1.77
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.6
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-16.27

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

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H361 (50%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P203, P260, P264, P270, P280, P301+P317, P318, P319, P330, P405, and P501

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