[email protected]
CAS 113852-41-8 9-(2-phosphonylmethoxyethyl)-2,6-diaminopurine molecular structure lightbox
CAS RN: 113852-41-8

9-(2-phosphonylmethoxyethyl)-2,6-diaminopurine

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250911 5mg / 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS113852-41-8
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

113852-41-8 / 2-(2,6-diaminopurin-9-yl)ethoxymethylphosphonic acid

Pmedap | 9-(2-Phosphonylmethoxyethyl)-2,6-diaminopurine | gs 0573

Standard CAS: 113852-41-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
113852-41-8
Multi CAS
No
Molecular Formula
C8H13N6O4P
Molecular Weight
288.200000
Exact Mass
288.073590
SMILES
C1=NC2=C(N=C(N=C2N1CCOCP(=O)(O)O)N)N
InChI
InChI=1S/C8H13N6O4P/c9-6-5-7(13-8(10)12-6)14(3-11-5)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H2,15,16,17)(H4,9,10,12,13)
InChIKey
XHXFQGAZAVKMFF-UHFFFAOYSA-N
Synonyms
Pmedap 9-(2-Phosphonylmethoxyethyl)-2,6-diaminopurine gs 0573 9-(2-phosphonomethoxyethyl)-2,6-diaminopurine 5EX1YUR4DH

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
4
Molar refractivity
67.01
TPSA
162.4

LogP / Solubility

WLOGP
-0.86
MLOGP
-0.74
XLogP3
-2.6
Consensus LogP
-1.4
Log S (ESOL)
-1.11
Class (ESOL)
Soluble
Log S (Ali)
-1.3
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.42
Class (SILICOS-IT)
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)
-5.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us