[email protected]
CAS 112921-04-7 5′-O-(N-(alanyl)sulfamoyl)adenosine molecular structure lightbox
CAS RN: 112921-04-7

5′-O-(N-(alanyl)sulfamoyl)adenosine

  • Product code: SSC-013183
GET A QUOTE
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: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 112921-04-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

112921-04-7 / [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-aminopropanoyl]sulfamate

Ala-SA | 5'-O-(N-(Alanyl)sulfamoyl)adenosine | 48GG0U2X78

Standard CAS: 112921-04-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112921-04-7
Multi CAS
Yes
Molecular Formula
C13H19N7O7S
Molecular Weight
417.400000
Exact Mass
417.106667
SMILES
C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)N
InChI
InChI=1S/C13H19N7O7S/c1-5(14)12(23)19-28(24,25)26-2-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22H,2,14H2,1H3,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
InChIKey
CWWYMWDIYBJVLP-YTMOPEAISA-N
Synonyms
Ala-SA 5'-O-(N-(Alanyl)sulfamoyl)adenosine 48GG0U2X78 RefChem:527516 (2S)-2-amino-1-(((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl)methoxy)sulfonyl)amino)propan-1-one

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
9
Fraction Csp3
0.54
Rotatable bonds
6
H-bond acceptors
13
H-bond donors
5
Molar refractivity
92.32
TPSA
217.8

LogP / Solubility

WLOGP
-3.25
MLOGP
-2.83
XLogP3
-3.3
Consensus LogP
-3.13
Log S (ESOL)
-0.22
Class (ESOL)
Very soluble
Log S (Ali)
-0.64
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.4
Class (SILICOS-IT)
Very 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)
-7.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

Customers Also Viewed

Get In Touch

Contact Us