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CAS 23918-98-1 4-(9-ADENYL)-D-ERYTHRO-2,3-DIHYDROXYBUTYRIC ACID molecular structure lightbox
CAS RN: 23918-98-1

4-(9-ADENYL)-D-ERYTHRO-2,3-DIHYDROXYBUTYRIC ACID

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Batchno.20260629 1mg In stock Hebei Inquiry
  • Product code: starshine_CAS23918-98-1
  • Purity/Analytical Methods: >99.0%
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23918-98-1 / 4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoic acid

Standard CAS: 23918-98-1 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
23918-98-1
Multi CAS
No
Molecular Formula
C9H11N5O4
Molecular Weight
253.220000
Exact Mass
253.081104
SMILES
C1=NC(=C2C(=N1)N(C=N2)CC(C(C(=O)O)O)O)N
InChI
InChI=1S/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12)/t4-,6-/m1/s1
InChIKey
LIEMBEWXEZJEEZ-INEUFUBQSA-N

Physical Properties

Melting Point
261 - 263 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
4
Molar refractivity
59.38
TPSA
147.38

LogP / Solubility

WLOGP
-1.79
MLOGP
-1.56
XLogP3
-1.8
Consensus LogP
-1.72
Log S (ESOL)
-0.39
Class (ESOL)
Very soluble
Log S (Ali)
-0.35
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.3
Class (SILICOS-IT)
Very 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)
-5.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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