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CAS 102783-36-8 A[5′]P4[5′]A AMMONIUM SALT molecular structure lightbox
CAS RN: 102783-36-8

A[5′]P4[5′]A AMMONIUM SALT

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Batchno.20260516 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS102783-36-8
  • Purity/Analytical Methods: >99.0%
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102783-36-8 / [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;azane

Standard CAS: 102783-36-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
102783-36-8
Multi CAS
Yes
Molecular Formula
C20H40N14O19P4
Molecular Weight
904.500000
Exact Mass
904.154463
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N.N.N.N.N
InChI
InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
InChIKey
YOAHKNVSNCMZGQ-XPWFQUROSA-N

Computed Properties

Structural Parameters

Heavy atom count
57
Aromatic heavy atom count
18
Fraction Csp3
0.5
Rotatable bonds
14
H-bond acceptors
29
H-bond donors
14
Molar refractivity
185.87
TPSA
573.97

LogP / Solubility

WLOGP
-1.8
MLOGP
-1.5
XLogP3
-1.8
Consensus LogP
-1.7
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.73
Class (SILICOS-IT)
Slightly 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)
-9.51

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
10

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