CAS RN: 103302-15-4
D-ERYTHROSE 4-PHOSPHATE SODIUM SALT
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS103302-15-4
- Purity/Analytical Methods: >99.0%
103302-15-4 / sodium [(2R,3R)-2,3-dihydroxy-4-oxobutyl] hydrogen phosphate
DTXSID50718704 | Sodium (2R,3R)-2,3-dihydroxy-4-oxobutyl hydrogen phosphate | RefChem:380586
Basic Information
CAS
103302-15-4
Multi CAS
Yes
Molecular Formula
C4H8NaO7P
Molecular Weight
222.070000
Exact Mass
221.990534
SMILES
C([C@H]([C@H](C=O)O)O)OP(=O)(O)[O-].[Na+]
InChI
InChI=1S/C4H9O7P.Na/c5-1-3(6)4(7)2-11-12(8,9)10;/h1,3-4,6-7H,2H2,(H2,8,9,10);/q;+1/p-1/t3-,4+;/m0./s1
InChIKey
KKDBADMPNGAKHM-RFKZQXLXSA-M
Synonyms
DTXSID50718704
Sodium (2R,3R)-2,3-dihydroxy-4-oxobutyl hydrogen phosphate
RefChem:380586
DTXCID60669450
D-Erythrose 4-phosphate sodium salt
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.75
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
3
Molar refractivity
33.85
TPSA
127.12
LogP / Solubility
WLOGP
-5.61
MLOGP
-4.94
XLogP3
-5.61
Consensus LogP
-5.39
Log S (ESOL)
2.65
Class (ESOL)
Highly soluble
Log S (Ali)
2.67
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.95
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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