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CAS 16755-07-0 3-BETA-D-RIBOFURANOSYLPYRROLE-2,5-DIONE molecular structure lightbox
CAS RN: 16755-07-0

3-BETA-D-RIBOFURANOSYLPYRROLE-2,5-DIONE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250313 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS16755-07-0
  • Purity/Analytical Methods: >99.0%
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16755-07-0 / 3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrole-2,5-dione

Standard CAS: 16755-07-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16755-07-0
Multi CAS
No
Molecular Formula
C9H11NO6
Molecular Weight
229.190000
Exact Mass
229.058637
SMILES
C1=C(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI
InChI=1S/C9H11NO6/c11-2-4-6(13)7(14)8(16-4)3-1-5(12)10-9(3)15/h1,4,6-8,11,13-14H,2H2,(H,10,12,15)/t4-,6-,7-,8+/m1/s1
InChIKey
FFLUMYXAPXARJP-JBBNEOJLSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
4
Molar refractivity
48.99
TPSA
116.09

LogP / Solubility

WLOGP
-2.95
MLOGP
-2.59
XLogP3
-2.5
Consensus LogP
-2.68
Log S (ESOL)
0.73
Class (ESOL)
Highly soluble
Log S (Ali)
0.69
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.06
Class (SILICOS-IT)
Highly 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)
-6.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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