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CAS 17187-72-3 D-Sedoheptulose-7-phosphate (barium salt) molecular structure lightbox
CAS RN: 17187-72-3

D-Sedoheptulose-7-phosphate (barium salt)

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250603 1mg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS17187-72-3
  • Purity/Analytical Methods: >99.0%
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17187-72-3 / barium(2+);[(2R,3S,4R,5S,6R)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl phosphate

Standard CAS: 17187-72-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17187-72-3
Multi CAS
No
Molecular Formula
C7H13BaO10P
Molecular Weight
425.470000
Exact Mass
425.929881
SMILES
C([C@@H]1[C@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O)OP(=O)([O-])[O-].[Ba+2]
InChI
InChI=1S/C7H15O10P.Ba/c8-2-7(12)6(11)5(10)4(9)3(17-7)1-16-18(13,14)15;/h3-6,8-12H,1-2H2,(H2,13,14,15);/q;+2/p-2/t3-,4-,5-,6+,7-;/m1./s1
InChIKey
CXUFELXUIHDDQP-CQJQEINESA-L

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
5
Molar refractivity
54.24
TPSA
182.8

LogP / Solubility

WLOGP
-5.39
MLOGP
-4.71
XLogP3
-5.39
Consensus LogP
-5.16
Log S (ESOL)
1.18
Class (ESOL)
Highly soluble
Log S (Ali)
0.84
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.57
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)
-9.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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