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CAS 3031-94-5 5′-AMINOIMIDAZOLE-4-CARBOXAMIDE-1-BETA-D-RIBOFURANOSYL 5′-MONOPHOSPHATE molecular structure lightbox
CAS RN: 3031-94-5

5′-AMINOIMIDAZOLE-4-CARBOXAMIDE-1-BETA-D-RIBOFURANOSYL 5′-MONOPHOSPHATE

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251213 25mg In stock Shanghai Inquiry
Batchno.20250113 5mg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS3031-94-5
  • Purity/Analytical Methods: >99.0%
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3031-94-5 / [5-(5-amino-4-carbamoylimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

Standard CAS: 3031-94-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3031-94-5
Multi CAS
Yes
Molecular Formula
C9H15N4O8P
Molecular Weight
338.210000
Exact Mass
338.062750
InChI
InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1
InChIKey
NOTGFIUVDGNKRI-UUOKFMHZSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
6
Molar refractivity
69.08
TPSA
203.38

LogP / Solubility

WLOGP
-2.71
MLOGP
-2.37
XLogP3
-3.8
Consensus LogP
-2.96
Log S (ESOL)
-0.07
Class (ESOL)
Very soluble
Log S (Ali)
-0.38
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.21
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)
-6.71

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
4.5

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