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CAS 104227-86-3 2-[2-(2-AMINO-9H-PURIN-9-YL)ETHYL]-1,3-PROPANEDIOL molecular structure lightbox
CAS RN: 104227-86-3

2-[2-(2-AMINO-9H-PURIN-9-YL)ETHYL]-1,3-PROPANEDIOL

  • Product code: SSC-005992
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 104227-86-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

104227-86-3 / 2-[2-(2-aminopurin-9-yl)ethyl]propane-1,3-diol

6-deoxypenciclovir | 1,3-Propanediol, 2-[2-(2-amino-9H-purin-9-yl)ethyl]- | Brl-42359

Standard CAS: 104227-86-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
104227-86-3
Multi CAS
No
Molecular Formula
C10H15N5O2
Molecular Weight
237.260000
Exact Mass
237.122575
SMILES
C1=C2C(=NC(=N1)N)N(C=N2)CCC(CO)CO
InChI
InChI=1S/C10H15N5O2/c11-10-12-3-8-9(14-10)15(6-13-8)2-1-7(4-16)5-17/h3,6-7,16-17H,1-2,4-5H2,(H2,11,12,14)
InChIKey
WJOWACPJSFGNRM-UHFFFAOYSA-N
Synonyms
6-deoxypenciclovir 1,3-Propanediol, 2-[2-(2-amino-9H-purin-9-yl)ethyl]- Brl-42359 Brl 42359 N8C09G1O3O

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
3
Molar refractivity
62.01
TPSA
110.08

LogP / Solubility

WLOGP
-0.6
MLOGP
-0.52
XLogP3
-1.1
Consensus LogP
-0.74
Log S (ESOL)
-0.99
Class (ESOL)
Very soluble
Log S (Ali)
-1.07
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.3
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)
-4.59

Drug-likeness / Medicinal Chemistry

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

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