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Acelarin

CAT: 1410-M16121-06Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1410-M16121-06Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
A gemcitabine phosphoramidate prodrug that can overcome the key cancer resistance.
CAS Number
840506-29-8
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
580.4744484
Molecular Formula
C25H27F2N4O8P
Notes
Research use only, not for human use.
Receptor
DNAsynthesis

Chemical Information

Nuc-1031

NUC-1031 is under investigation in clinical trial NCT03610100 (Acelarin First Line Randomised Pancreatic Study).

CAS Number840506-29-8
PubChem CID11169170
IUPAC Namebenzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Molecular FormulaC25H27F2N4O8P
Molecular Weight580.5
XLogP1.4
Topological Polar Surface Area162
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Heavy Atom Count40
Formal Charge0
Complexity1020
SMILES
C[C@@H](C(=O)OCC1=CC=CC=C1)NP(=O)(OC[C@@H]2[C@H](C([C@@H](O2)N3C=CC(=NC3=O)N)(F)F)O)OC4=CC=CC=C4
InChI
InChI=1S/C25H27F2N4O8P/c1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34/h2-13,16,19,21,23,32H,14-15H2,1H3,(H,30,35)(H2,28,29,34)/t16-,19+,21+,23+,40?/m0/s1
InChIKey
NHTKGYOMICWFQZ-KKQYNPQSSA-N
Chemical Structure
2D Structure
2D structure of Nuc-1031
CAS: 840506-29-8
CID: 11169170
Formula: C25H27F2N4O8P
MW: 580.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight580.5
XLogP31.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Exact Mass580.15345715
Monoisotopic Mass580.15345715
Topological Polar Surface Area162 Ų
Heavy Atom Count40
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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