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CAS 18423-40-0 dGTP hydrate sodium salt molecular structure lightbox
CAS RN: 18423-40-0

dGTP hydrate sodium salt

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Batchno.20250728 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS18423-40-0
  • Purity/Analytical Methods: >99.0%
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18423-40-0 / disodium;[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

Standard CAS: 18423-40-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18423-40-0
Multi CAS
No
Molecular Formula
C10H14N5Na2O13P3
Molecular Weight
551.140000
Exact Mass
550.959635
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)([O-])OP(=O)(O)OP(=O)(O)[O-])O.[Na+].[Na+]
InChI
InChI=1S/C10H16N5O13P3.2Na/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20;;/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17);;/q;2*+1/p-2/t4-,5+,6+;;/m0../s1
InChIKey
UWDVZZOBMGHWQA-FVALZTRZSA-L

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
15
H-bond donors
5
Molar refractivity
92.47
TPSA
284.53

LogP / Solubility

WLOGP
-8.56
MLOGP
-7.49
XLogP3
-8.56
Consensus LogP
-8.2
Log S (ESOL)
2.46
Class (ESOL)
Highly soluble
Log S (Ali)
2.1
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.9
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)
-12.16

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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