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CAS 126128-42-5 6-(BETA-D-2-DEOXYRIBOFURANOSYL)-3,4-DIHYDRO-8H-PYRIMIDO-[4,5-C][1,2]OXAZIN-7-ONE molecular structure lightbox
CAS RN: 126128-42-5

6-(BETA-D-2-DEOXYRIBOFURANOSYL)-3,4-DIHYDRO-8H-PYRIMIDO-[4,5-C][1,2]OXAZIN-7-ONE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251010 10mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS126128-42-5
  • Purity/Analytical Methods: >99.0%
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126128-42-5 / 6-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-7-one

Standard CAS: 126128-42-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
126128-42-5
Multi CAS
No
Molecular Formula
C11H15N3O5
Molecular Weight
269.250000
Exact Mass
269.101171
SMILES
C1CONC2=NC(=O)N(C=C21)[C@@H]3C[C@@H]([C@H](O3)CO)O
InChI
InChI=1S/C11H15N3O5/c15-5-8-7(16)3-9(19-8)14-4-6-1-2-18-13-10(6)12-11(14)17/h4,7-9,15-16H,1-3,5H2,(H,12,13,17)/t7-,8+,9-/m0/s1
InChIKey
YTWREPAHBKYMNI-YIZRAAEISA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
3
Molar refractivity
63.4
TPSA
105.84

LogP / Solubility

WLOGP
-1.22
MLOGP
-1.06
XLogP3
-1.2
Consensus LogP
-1.16
Log S (ESOL)
-0.84
Class (ESOL)
Very soluble
Log S (Ali)
-0.89
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.64
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)
-5.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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