(8S)-8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide

C13H19N3O4S — CID 124798157

IUPAC(8S)-8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
SMILESCOC[C@@H]1CCS(=O)(=O)C12CN(c1cc(OC)ncn1)C2
InChIInChI=1S/C13H19N3O4S/c1-19-6-10-3-4-21(17,18)13(10)7-16(8-13)11-5-12(20-2)15-9-14-11/h5,9-10H,3-4,6-8H2,1-2H3/t10-/m0/s1
InChIKeyXMPHJPZDYRJUCL-JTQLQIEISA-N
MW313.38 g/mol
LogP0.13
Rot. Bonds4

About (8S)-8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide

(8S)-8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (PubChem CID 124798157) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is (8S)-8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.

Molecular Properties

Compound Name(8S)-8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
PubChem CID124798157
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name(8S)-8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
SMILESCOC[C@@H]1CCS(=O)(=O)C12CN(c1cc(OC)ncn1)C2
InChIInChI=1S/C13H19N3O4S/c1-19-6-10-3-4-21(17,18)13(10)7-16(8-13)11-5-12(20-2)15-9-14-11/h5,9-10H,3-4,6-8H2,1-2H3/t10-/m0/s1
InChIKeyXMPHJPZDYRJUCL-JTQLQIEISA-N
XLogP0.13
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-N,N-dimethylpyrimidin-4-amine
CID 124820006
8-(methoxymethyl)-2-(pyridin-3-ylmethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 131663196
[(8S)-5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone
CID 124796018
(8R)-2-(6-methoxypyrimidin-4-yl)-8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane
CID 124795040
(8S)-2-(pyridin-2-ylmethyl)-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 124779549
1-(6-methoxypyrimidin-4-yl)-N,N-dimethylpiperidine-4-carboxamide
CID 171700843
(2,6-dimethyl-4-pyridinyl)-[8-(ethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 133143160
[5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(2-methylpyrazol-3-yl)methanone
CID 131658277
[1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-yl]methanamine
CID 66320781
(4aR,8aS)-4a-(methoxymethyl)-6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97363005
4-(6-ethoxypyrimidin-4-yl)-6-(methoxymethyl)-2,2-dimethylmorpholine
CID 128977458
8-ethoxy-2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155850741

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The IUPAC name of (8S)-8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (CID 124798157) is (8S)-8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.
What is the SMILES notation for (8S)-8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The canonical SMILES for (8S)-8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is COC[C@@H]1CCS(=O)(=O)C12CN(c1cc(OC)ncn1)C2.
What is the InChIKey of (8S)-8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The InChIKey is XMPHJPZDYRJUCL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-19-6-10-3-4-21(17,18)13(10)7-16(8-13)11-5-12(20-2)15-9-14-11/h5,9-10H,3-4,6-8H2,1-2H3/t10-/m0/s1.
What are the key properties of (8S)-8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
(8S)-8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide has a molecular weight of 313.38 g/mol, XLogP of 0.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is sourced from PubChem (CID 124798157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).