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CAS 3714-60-1 ara-ATP molecular structure lightbox
CAS RN: 3714-60-1

ara-ATP

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3714-60-1 / [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

Standard CAS: 3714-60-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3714-60-1
Multi CAS
Yes
Molecular Formula
C10H16N5O13P3
Molecular Weight
507.180000
Exact Mass
506.995747
InChI
InChI=1S/C10H16N5O13P3/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/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7+,10-/m1/s1
InChIKey
ZKHQWZAMYRWXGA-UHTZMRCNSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
14
H-bond donors
7
Molar refractivity
95.48
TPSA
279.13

LogP / Solubility

WLOGP
-1.63
MLOGP
-1.4
XLogP3
-5.7
Consensus LogP
-2.91
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
Class (SILICOS-IT)
Moderately 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)
-6.97

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
5.5

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