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CAS 936827-87-1 3′-Phosphoadenosine-5′-phosphosulfate triethylammonium salt molecular structure lightbox
CAS RN: 936827-87-1

3′-Phosphoadenosine-5′-phosphosulfate triethylammonium salt

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250106 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS936827-87-1
  • Purity/Analytical Methods: >99.0%
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936827-87-1 / [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl sulfo hydrogen phosphate;N,N-diethylethanamine

Standard CAS: 936827-87-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
936827-87-1
Multi CAS
Yes
Molecular Formula
C16H30N6O13P2S
Molecular Weight
608.500000
Exact Mass
608.106680
InChI
InChI=1S/C10H15N5O13P2S.4C6H15N/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24;4*1-4-7(5-2)6-3/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24);4*4-6H2,1-3H3/t4-,6-,7-,10-;;;;/m1..../s1
InChIKey
DSVQYYJXFALRJJ-KWIZKVQNSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
9
Fraction Csp3
0.69
Rotatable bonds
11
H-bond acceptors
15
H-bond donors
6
Molar refractivity
128.44
TPSA
279.21

LogP / Solubility

WLOGP
-0.57
MLOGP
-0.45
XLogP3
-0.57
Consensus LogP
-0.53
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
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)
-6.84

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
6.5

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