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CAS 54680-12-5 2′-Deoxyadenosine-5′-triphosphate, trisodiuM salt molecular structure lightbox
CAS RN: 54680-12-5

2′-Deoxyadenosine-5′-triphosphate, trisodiuM salt

  • Product code: SSC-162490
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 54680-12-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

54680-12-5 / trisodium;[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

Standard CAS: 54680-12-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
54680-12-5
Multi CAS
Yes
Molecular Formula
C10H13N5NA3O12P3
Molecular Weight
557.130000
Exact Mass
556.946665
InChI
InChI=1S/C10H16N5O12P3.3Na/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19;;;/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19);;;/q;3*+1/p-3/t5-,6+,7+;;;/m0.../s1
InChIKey
VEESQMCFNINIMU-PWDLANNDSA-K

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
16
H-bond donors
3
Molar refractivity
87.43
TPSA
267.39

LogP / Solubility

WLOGP
-11.48
MLOGP
-10.06
XLogP3
-11.48
Consensus LogP
-11.01
Log S (ESOL)
4.27
Class (ESOL)
Highly soluble
Log S (Ali)
4.16
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
5.29
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)
-14.27

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
5.5

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