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CAS 109434-21-1 ADENOSINE 3′-PHOSPHATE 5′-PHOSPHOSULFATE LITHIUM molecular structure lightbox
CAS RN: 109434-21-1

ADENOSINE 3′-PHOSPHATE 5′-PHOSPHOSULFATE LITHIUM

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Batchno.20260628 1mg In stock Shanghai, Guangdong, Hebei Inquiry
  • Product code: starshine_CAS109434-21-1
  • Purity/Analytical Methods: >99.0%
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109434-21-1 / tetralithium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[oxido(sulfonatooxy)phosphoryl]oxymethyl]oxolan-3-yl] phosphate;tetrahydrate

Adenosine 3'-phosphate 5'-phosphosulfate lithium salt hydrate | RefChem:552975 | 634-562-9

Standard CAS: 109434-21-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
109434-21-1
Multi CAS
Yes
Molecular Formula
C10H19Li4N5O17P2S
Molecular Weight
603.200000
Exact Mass
603.061203
SMILES
[Li+].[Li+].[Li+].[Li+].C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OS(=O)(=O)[O-])OP(=O)([O-])[O-])O)N.O.O.O.O
InChI
InChI=1S/C10H15N5O13P2S.4Li.4H2O/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;;;;;;;;/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24);;;;;4*1H2/q;4*+1;;;;/p-4/t4-,6-,7-,10-;;;;;;;;/m1......../s1
InChIKey
CILCBHVMBXGMCP-FXLVZJRTSA-J
Synonyms
Adenosine 3'-phosphate 5'-phosphosulfate lithium salt hydrate RefChem:552975 634-562-9 ADENOSINE 3-PHOSPHATE 5-PHOSPHOSULFATELITHIUM tetralithium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[oxido(sulfonatooxy)phosphoryl]oxymethyl]oxolan-3-yl] phosphate;tetrahydrate

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
18
H-bond donors
2
Molar refractivity
100.93
TPSA
413.29

LogP / Solubility

WLOGP
-19.44
MLOGP
-17.06
XLogP3
-19.44
Consensus LogP
-18.65
Log S (ESOL)
9.03
Class (ESOL)
Highly soluble
Log S (Ali)
9.53
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
11.6
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-20.2

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

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

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