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CAS 1172-42-5 adenosine5’-diphosphate,monosodiumsaltdihydrate molecular structure lightbox
CAS RN: 1172-42-5

adenosine5’-diphosphate,monosodiumsaltdihydrate

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Batchno.20250810 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1172-42-5
  • Purity/Analytical Methods: >99.0%
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1172-42-5 / sodium [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

ADP, monosodium salt | EINECS 214-631-6 | NSC 20267

Standard CAS: 1172-42-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1172-42-5
Multi CAS
Yes
Molecular Formula
C10H14N5NaO10P2
Molecular Weight
449.180000
Exact Mass
449.011360
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)[O-])O)O)N.[Na+]
InChI
InChI=1S/C10H15N5O10P2.Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);/q;+1/p-1/t4-,6-,7-,10-;/m1./s1
InChIKey
NYEHFIIOXORNJT-MCDZGGTQSA-M
Synonyms
ADP, monosodium salt EINECS 214-631-6 NSC 20267 Adenosine 5'-(trihydrogen diphosphate), sodium salt (1:1) Adenosine 5'-(trihydrogen pyrophosphate), monosodium salt

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
13
H-bond donors
5
Molar refractivity
82.35
TPSA
235.43

LogP / Solubility

WLOGP
-5.37
MLOGP
-4.7
XLogP3
-5.37
Consensus LogP
-5.15
Log S (ESOL)
0.92
Class (ESOL)
Highly soluble
Log S (Ali)
0.64
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.16
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)
-9.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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