CID 39163565
PubChem CID
39163565
Structure
Molecular Formula
Status
Non-live
Molecular Weight
335.5 g/mol
Dates
- Create:2009-05-29
Chemical Structure Depiction
2-[[(7R)-7-tert-butyl-3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]amino]ethylazanium
InChI=1S/C17H26N4OS/c1-17(2,3)10-5-6-11-12(9-10)23-14-13(11)15(22)21(4)16(20-14)19-8-7-18/h10H,5-9,18H2,1-4H3,(H,19,20)/p+1/t10-/m1/s1
KNLWRKNPZWQLHK-SNVBAGLBSA-O
CC(C)(C)[C@@H]1CCC2=C(C1)SC3=C2C(=O)N(C(=N3)NCC[NH3+])C
C17H27N4OS+
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
335.5 g/mol
Property Name
XLogP3-AA
Property Value
2.6
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
335.19055767 g/mol
Property Name
Monoisotopic Mass
Property Value
335.19055767 g/mol
Property Name
Topological Polar Surface Area
Property Value
101 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
501
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
CONTENTS