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CAS 104809-20-3 ALPHA,BETA-METHYLENEADENOSINE 5′-TRIPHOSPHATE LITHIUM SALT molecular structure lightbox
CAS RN: 104809-20-3

ALPHA,BETA-METHYLENEADENOSINE 5′-TRIPHOSPHATE LITHIUM SALT

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Batchno.20250321 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS104809-20-3
  • Purity/Analytical Methods: >99.0%
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104809-20-3 / lithium [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl] hydrogen phosphate

alpha,beta-Methyleneadenosine 5'-triphosphate lithium salt | DTXSID10635741 | RefChem:318153

Standard CAS: 104809-20-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104809-20-3
Multi CAS
Yes
Molecular Formula
C11H17LiN5O12P3
Molecular Weight
511.200000
Exact Mass
511.024660
SMILES
[Li+].C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)OP(=O)(O)[O-])O)O)O)N
InChI
InChI=1S/C11H18N5O12P3.Li/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25;/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25);/q;+1/p-1/t5-,7-,8-,11-;/m1./s1
InChIKey
NVHVREPTGDOYIC-YCSZXMBFSA-M
Synonyms
alpha,beta-Methyleneadenosine 5'-triphosphate lithium salt DTXSID10635741 RefChem:318153 DTXCID20586492 634-640-2

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
9
Fraction Csp3
0.55
Rotatable bonds
8
H-bond acceptors
14
H-bond donors
6
Molar refractivity
97.04
TPSA
272.73

LogP / Solubility

WLOGP
-5.15
MLOGP
-4.49
XLogP3
-5.15
Consensus LogP
-4.93
Log S (ESOL)
0.55
Class (ESOL)
Highly soluble
Log S (Ali)
-0.04
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.33
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)
-9.49

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

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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