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AR-c117977

CAT: 0926-RIA68507-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-RIA68507-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
216685-07-3
Smiles
CC (C) CN1C2=C (C (=C (S2) CC3=CC=CC4=CC=CC=C43) SCCCO) C (=O) N (C1=O) C
Molecular Formula
C25H28N2O3S2
Molecular Weight
468.6 g/mol
Controlled
No

Chemical Information

5-(3-Hydroxypropylsulfanyl)-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
CAS Number216685-07-3
PubChem CID5282539
IUPAC Name5-(3-hydroxypropylsulfanyl)-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
Molecular FormulaC25H28N2O3S2
Molecular Weight468.6
XLogP5.5
Topological Polar Surface Area114
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count32
Formal Charge0
Complexity676
SMILES
CC(C)CN1C2=C(C(=C(S2)CC3=CC=CC4=CC=CC=C43)SCCCO)C(=O)N(C1=O)C
InChI
InChI=1S/C25H28N2O3S2/c1-16(2)15-27-24-21(23(29)26(3)25(27)30)22(31-13-7-12-28)20(32-24)14-18-10-6-9-17-8-4-5-11-19(17)18/h4-6,8-11,16,28H,7,12-15H2,1-3H3
InChIKey
SJZYZYMKFRJDEE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-(3-Hydroxypropylsulfanyl)-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
CAS: 216685-07-3
CID: 5282539
Formula: C25H28N2O3S2
MW: 468.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight468.6
XLogP35.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass468.15413511
Monoisotopic Mass468.15413511
Topological Polar Surface Area114 Ų
Heavy Atom Count32
Formal Charge0
Complexity676
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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