(1-methyl-2-bicyclo[2.2.0]hexanyl) 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate

C13H17N3O3S — CID 135579571

IUPAC(1-methyl-2-bicyclo[2.2.0]hexanyl) 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCC12CCC1CC2OC(=O)CSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C13H17N3O3S/c1-13-3-2-7(13)4-8(13)19-11(18)6-20-12-15-9(14)5-10(17)16-12/h5,7-8H,2-4,6H2,1H3,(H3,14,15,16,17)
InChIKeyLFHCXXKMFOBUED-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.18
Rot. Bonds4

About (1-methyl-2-bicyclo[2.2.0]hexanyl) 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate

(1-methyl-2-bicyclo[2.2.0]hexanyl) 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 135579571) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is (1-methyl-2-bicyclo[2.2.0]hexanyl) 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Name(1-methyl-2-bicyclo[2.2.0]hexanyl) 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
PubChem CID135579571
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name(1-methyl-2-bicyclo[2.2.0]hexanyl) 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCC12CCC1CC2OC(=O)CSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C13H17N3O3S/c1-13-3-2-7(13)4-8(13)19-11(18)6-20-12-15-9(14)5-10(17)16-12/h5,7-8H,2-4,6H2,1H3,(H3,14,15,16,17)
InChIKeyLFHCXXKMFOBUED-UHFFFAOYSA-N
XLogP1.18
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-2-bicyclo[2.2.0]hexanyl) 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of (1-methyl-2-bicyclo[2.2.0]hexanyl) 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate (CID 135579571) is (1-methyl-2-bicyclo[2.2.0]hexanyl) 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for (1-methyl-2-bicyclo[2.2.0]hexanyl) 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for (1-methyl-2-bicyclo[2.2.0]hexanyl) 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate is CC12CCC1CC2OC(=O)CSc1nc(N)cc(=O)[nH]1.
What is the InChIKey of (1-methyl-2-bicyclo[2.2.0]hexanyl) 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is LFHCXXKMFOBUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-13-3-2-7(13)4-8(13)19-11(18)6-20-12-15-9(14)5-10(17)16-12/h5,7-8H,2-4,6H2,1H3,(H3,14,15,16,17).
What are the key properties of (1-methyl-2-bicyclo[2.2.0]hexanyl) 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
(1-methyl-2-bicyclo[2.2.0]hexanyl) 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 295.36 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2-bicyclo[2.2.0]hexanyl) 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 135579571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).