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CAS 148296-46-2 GDP-D-mannose disodium salt molecular structure lightbox
CAS RN: 148296-46-2

GDP-D-mannose disodium salt

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251016 1mg / 5mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS148296-46-2
  • Purity/Analytical Methods: >99.0%
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148296-46-2 / disodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate

Standard CAS: 148296-46-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
148296-46-2
Multi CAS
No
Molecular Formula
C16H23N5Na2O16P2
Molecular Weight
649.300000
Exact Mass
649.041042
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N.[Na+].[Na+]
InChI
InChI=1S/C16H25N5O16P2.2Na/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15;;/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28);;/q;2*+1/p-2/t4-,5-,7-,8-,9+,10-,11+,14-,15-;;/m1../s1
InChIKey
XOAGKSFNHBWACO-RAUZPKMFSA-L

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
9
Fraction Csp3
0.69
Rotatable bonds
9
H-bond acceptors
20
H-bond donors
8
Molar refractivity
115.59
TPSA
337.38

LogP / Solubility

WLOGP
-11.88
MLOGP
-10.4
XLogP3
-11.88
Consensus LogP
-11.39
Log S (ESOL)
4.05
Class (ESOL)
Highly soluble
Log S (Ali)
3.7
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
4.9
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)
-15.12

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
10

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