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CTPαS (Sp isomer)

CAT: 0804-HY-178658Size: 1 EachDry Ice: NoHazardous: No
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Description
CTPαS (Sp isomer) is a monomeric raw material that can be used for nucleic acid synthesis.
CAS Number
118353-34-7
UNSPSC
12352005
Target
Nucleoside Antimetabolite/Analog
Related Pathways
Cell Cycle/DNA Damage
Field of Research
Metabolic Disease
Smiles
O[C@H]1[C@@H](O)[C@H](N2C(N=C(N)C=C2)=O)O[C@@H]1CO[P@@](OP(OP(O)(O)=O)(O)=O)(S)=O
Molecular Formula
C9H16N3O13P3S
Molecular Weight
499.22
Shipping Conditions
Room temperature
Scientific Category
Oligonucleotides
Clinical Information
No Development Reported

Chemical Information

[[(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CAS Number118353-34-7
PubChem CID10217783
IUPAC Name[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
Molecular FormulaC9H16N3O13P3S
Molecular Weight499.22
XLogP-3.9
Topological Polar Surface Area283
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Heavy Atom Count29
Formal Charge0
Complexity860
SMILES
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=S)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChI
InChI=1S/C9H16N3O13P3S/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(23-8)3-22-28(21,29)25-27(19,20)24-26(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,29)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-,28?/m1/s1
InChIKey
MBIHBEVUNFGMSS-NOUWQNLYSA-N
Chemical Structure
2D Structure
2D structure of [[(2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CAS: 118353-34-7
CID: 10217783
Formula: C9H16N3O13P3S
MW: 499.22
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight499.22
XLogP3-3.9
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Exact Mass498.96166974
Monoisotopic Mass498.96166974
Topological Polar Surface Area283 Ų
Heavy Atom Count29
Formal Charge0
Complexity860
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes