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CAS 154146-84-6 2′-Phosphoadenosine 5′-phosphate sodium salt molecular structure lightbox
CAS RN: 154146-84-6

2′-Phosphoadenosine 5′-phosphate sodium salt

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  • Product code: starshine_CAS154146-84-6
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154146-84-6 / 2′-Phosphoadenosine 5′-phosphate sodium salt

Standard CAS: 154146-84-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
154146-84-6
Multi CAS
No
Molecular Formula
C10H15N5NaO10P2
Molecular Weight
450.190000
Exact Mass
450.019185
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)OP(=O)(O)O)N.[Na]
InChI
InChI=1S/C10H15N5O10P2.Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19;/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22);/t4-,6-,7-,10-;/m1./s1
InChIKey
OHPUPSOOFQPMRP-MCDZGGTQSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
6
Molar refractivity
90.32
TPSA
232.6

LogP / Solubility

WLOGP
-2.13
MLOGP
-1.84
XLogP3
-2.13
Consensus LogP
-2.03
Log S (ESOL)
-1.13
Class (ESOL)
Soluble
Log S (Ali)
-1.72
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.54
Class (SILICOS-IT)
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)
-6.98

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
4.5

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