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CAS 1045020-74-3 4-Methylumbelliferyl α-L-idopranosiduronic acid 2-sulphate sodium salt molecular structure lightbox
CAS RN: 1045020-74-3

4-Methylumbelliferyl α-L-idopranosiduronic acid 2-sulphate sodium salt

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Batchno.20250130 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1045020-74-3
  • Purity/Analytical Methods: >99.0%
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1045020-74-3 / sodium [6-carboxy-4,5-dihydroxy-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] sulfate

4-Methylumbelliferyl-alpha-L-Iduronide 2-sulfate (sodium salt) | sodium;[6-carboxy-4,5-dihydroxy-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] sulfate | orb2940850

Standard CAS: 1045020-74-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1045020-74-3
Multi CAS
Yes
Molecular Formula
C16H15NaO12S
Molecular Weight
454.300000
Exact Mass
454.018191
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)C(=O)O)O)O)OS(=O)(=O)[O-].[Na+]
InChI
InChI=1S/C16H16O12S.Na/c1-6-4-10(17)26-9-5-7(2-3-8(6)9)25-16-14(28-29(22,23)24)12(19)11(18)13(27-16)15(20)21;/h2-5,11-14,16,18-19H,1H3,(H,20,21)(H,22,23,24);/q;+1/p-1
InChIKey
KTAVJHKJYLURLJ-UHFFFAOYSA-M
Synonyms
4-Methylumbelliferyl-alpha-L-Iduronide 2-sulfate (sodium salt) sodium;[6-carboxy-4,5-dihydroxy-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] sulfate orb2940850 4-Methylumbelliferyl a-L-idopyranosiduronic acid 2-sulphate disodium salt HY-W127712

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
10
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
11
H-bond donors
3
Molar refractivity
90.73
TPSA
192.86

LogP / Solubility

WLOGP
-4.14
MLOGP
-3.61
XLogP3
-4.14
Consensus LogP
-3.96
Log S (ESOL)
0.03
Class (ESOL)
Highly soluble
Log S (Ali)
-0.3
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.22
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)
-8.43

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
5

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