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CAS 205171-12-6 2′-MECCPA molecular structure lightbox
CAS RN: 205171-12-6

2′-MECCPA

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251204 10mg In stock Shanghai Inquiry
Batchno.20250313 25mg In stock Shanghai Inquiry
Batchno.20250818 50mg In stock Shanghai Inquiry
Batchno.20260316 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS205171-12-6
  • Purity/Analytical Methods: >99.0%
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205171-12-6 / (2R,3R,4R,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

Standard CAS: 205171-12-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
205171-12-6
Multi CAS
No
Molecular Formula
C16H22ClN5O4
Molecular Weight
383.800000
Exact Mass
383.136032
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C(N=C(N=C32)Cl)NC4CCCC4)CO)O)O
InChI
InChI=1S/C16H22ClN5O4/c1-16(25)11(24)9(6-23)26-14(16)22-7-18-10-12(19-8-4-2-3-5-8)20-15(17)21-13(10)22/h7-9,11,14,23-25H,2-6H2,1H3,(H,19,20,21)/t9-,11-,14-,16-/m1/s1
InChIKey
MMPAUXMIDJWGFO-ROMFRFKVSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
9
Fraction Csp3
0.69
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
4
Molar refractivity
93.84
TPSA
125.55

LogP / Solubility

WLOGP
0.84
MLOGP
0.76
XLogP3
1.2
Consensus LogP
0.93
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
Class (SILICOS-IT)
Poorly 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)
-4.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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