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CAS 139307-94-1 8-oxodeoxyguanosine triphosphate molecular structure lightbox
CAS RN: 139307-94-1

8-oxodeoxyguanosine triphosphate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250106 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS139307-94-1
  • Purity/Analytical Methods: >99.0%
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139307-94-1 / [[(2R,3S,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

Standard CAS: 139307-94-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139307-94-1
Multi CAS
No
Molecular Formula
C10H16N5O14P3
Molecular Weight
523.180000
Exact Mass
522.990661
SMILES
C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C10H16N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1
InChIKey
BUZOGVVQWCXXDP-VPENINKCSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
13
H-bond donors
8
Molar refractivity
99.74
TPSA
298.84

LogP / Solubility

WLOGP
-2.01
MLOGP
-1.73
XLogP3
-6.4
Consensus LogP
-3.38
Log S (ESOL)
-1.5
Class (ESOL)
Soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
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)
-7.34

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

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