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CAS 115388-94-8 PHEAC-DMT-DEOXYADENOSINE molecular structure lightbox
CAS RN: 115388-94-8

PHEAC-DMT-DEOXYADENOSINE

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  • Product code: starshine_CAS115388-94-8
  • Purity/Analytical Methods: >99.0%
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115388-94-8 / [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methyl 2-phenoxyacetate

[5-(6-aminopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methyl 2-phenoxyacetate | ((2R,3S,5R)-5-(6-Amino-9H-purin-9-yl)-3-(bis(4-methoxyphenyl)(phenyl)methoxy)tetrahydrofuran-2-yl)methyl 2-phenoxyacetate | DTXSID90401062

Standard CAS: 115388-94-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
115388-94-8
Multi CAS
Yes
Molecular Formula
C39H37N5O7
Molecular Weight
687.700000
Exact Mass
687.269299
SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)O[C@H]4C[C@@H](O[C@@H]4COC(=O)COC5=CC=CC=C5)N6C=NC7=C(N=CN=C76)N
InChI
InChI=1S/C39H37N5O7/c1-46-29-17-13-27(14-18-29)39(26-9-5-3-6-10-26,28-15-19-30(47-2)20-16-28)51-32-21-34(44-25-43-36-37(40)41-24-42-38(36)44)50-33(32)22-49-35(45)23-48-31-11-7-4-8-12-31/h3-20,24-25,32-34H,21-23H2,1-2H3,(H2,40,41,42)/t32-,33+,34+/m0/s1
InChIKey
NLUGRLLZQAIJEH-LBFZIJHGSA-N
Synonyms
[5-(6-aminopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methyl 2-phenoxyacetate ((2R,3S,5R)-5-(6-Amino-9H-purin-9-yl)-3-(bis(4-methoxyphenyl)(phenyl)methoxy)tetrahydrofuran-2-yl)methyl 2-phenoxyacetate DTXSID90401062 [(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-[bis(4-methoxyphenyl)(phenyl)methoxy]oxolan-2-yl]methyl 2-phenoxyacetate 9-{3-O-[Bis(4-methoxyphenyl)(phenyl)methyl]-2-deoxy-5-O-(phenoxyacetyl)pentofuranosyl}-9H-purin-6-amine

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
33
Fraction Csp3
0.23
Rotatable bonds
13
H-bond acceptors
12
H-bond donors
1
Molar refractivity
188.34
TPSA
142.07

LogP / Solubility

WLOGP
5.71
MLOGP
5.09
XLogP3
6.5
Consensus LogP
5.77
Log S (ESOL)
-7.32
Class (ESOL)
Insoluble
Log S (Ali)
-9.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.43
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.86

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
7.5

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