[email protected]
CAS 102047-34-7 ADENOSINE 5′-TRIPHOSPHATE TRIS FROM molecular structure lightbox
CAS RN: 102047-34-7

ADENOSINE 5′-TRIPHOSPHATE TRIS FROM

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260204 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS102047-34-7
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

102047-34-7 / bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

RefChem:553002 | Adenosine 5'-triphosphate di(tris) salt dihydrate | 627-945-7

Standard CAS: 102047-34-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
102047-34-7
Multi CAS
No
Molecular Formula
C18H38N7O19P3
Molecular Weight
749.500000
Exact Mass
749.143533
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)O)O)O)N.C(C(CO)(CO)N)O.C(C(CO)(CO)N)O
InChI
InChI=1S/C10H16N5O13P3.2C4H11NO3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;2*5-4(1-6,2-7)3-8/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);2*6-8H,1-3,5H2/t4-,6-,7-,10-;;/m1../s1
InChIKey
RFLPQCVEEHGPOA-IDIVVRGQSA-N
Synonyms
RefChem:553002 Adenosine 5'-triphosphate di(tris) salt dihydrate 627-945-7 ATP ditromethamine orb1982103

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
9
Fraction Csp3
0.72
Rotatable bonds
14
H-bond acceptors
22
H-bond donors
15
Molar refractivity
151.83
TPSA
452.55

LogP / Solubility

WLOGP
-6.31
MLOGP
-5.48
XLogP3
-6.31
Consensus LogP
-6.03
Log S (ESOL)
0.27
Class (ESOL)
Highly soluble
Log S (Ali)
-1.15
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.98
Class (SILICOS-IT)
Very 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)
-11.77

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us