2-[2,2-dimethyl-6-(methylsulfonylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazinane-3,5-dione

C12H19N3O7S — CID 74477124

IUPAC2-[2,2-dimethyl-6-(methylsulfonylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazinane-3,5-dione
SMILESCC1(C)OC2C(CS(C)(=O)=O)OC(N3NCC(=O)NC3=O)C2O1
InChIInChI=1S/C12H19N3O7S/c1-12(2)21-8-6(5-23(3,18)19)20-10(9(8)22-12)15-11(17)14-7(16)4-13-15/h6,8-10,13H,4-5H2,1-3H3,(H,14,16,17)
InChIKeyONPMFOUTBDSCNX-UHFFFAOYSA-N
MW349.37 g/mol
LogP-1.67
Rot. Bonds3

About 2-[2,2-dimethyl-6-(methylsulfonylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazinane-3,5-dione

2-[2,2-dimethyl-6-(methylsulfonylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazinane-3,5-dione (PubChem CID 74477124) has the molecular formula C12H19N3O7S and a molecular weight of 349.37 g/mol. Its IUPAC name is 2-[2,2-dimethyl-6-(methylsulfonylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazinane-3,5-dione.

Molecular Properties

Compound Name2-[2,2-dimethyl-6-(methylsulfonylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazinane-3,5-dione
PubChem CID74477124
Molecular FormulaC12H19N3O7S
Molecular Weight349.37 g/mol
Exact Mass349.09
IUPAC Name2-[2,2-dimethyl-6-(methylsulfonylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazinane-3,5-dione
SMILESCC1(C)OC2C(CS(C)(=O)=O)OC(N3NCC(=O)NC3=O)C2O1
InChIInChI=1S/C12H19N3O7S/c1-12(2)21-8-6(5-23(3,18)19)20-10(9(8)22-12)15-11(17)14-7(16)4-13-15/h6,8-10,13H,4-5H2,1-3H3,(H,14,16,17)
InChIKeyONPMFOUTBDSCNX-UHFFFAOYSA-N
XLogP-1.67
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 5-1.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2,2-dimethyl-6-(methylsulfonylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazinane-3,5-dione with MolForge

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Related Compounds

[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate
CID 14562047
1-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 15693553
1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione
CID 14562069
12,12-dimethyl-11,13,15-trioxa-2,4-diazatetracyclo[7.5.1.02,7.010,14]pentadecane-3,5-dione
CID 5251322
1-[(3aR,4S,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 11880508
1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(pyrrolidin-1-ylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 25223857
(6E)-1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-ethylidene-1,3-diazinane-2,4-dione
CID 10741119
1-[(3aR,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-iodopyrimidine-2,4-dione
CID 54348719
7-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine
CID 159608400
[(3aS,4S,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl thiocyanate
CID 129447984
[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-8-sulfanylidene-1,7-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen sulfate
CID 135874120
[(4R,6R)-4-(4-amino-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
CID 134867420

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethyl-6-(methylsulfonylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazinane-3,5-dione?
The IUPAC name of 2-[2,2-dimethyl-6-(methylsulfonylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazinane-3,5-dione (CID 74477124) is 2-[2,2-dimethyl-6-(methylsulfonylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazinane-3,5-dione.
What is the SMILES notation for 2-[2,2-dimethyl-6-(methylsulfonylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazinane-3,5-dione?
The canonical SMILES for 2-[2,2-dimethyl-6-(methylsulfonylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazinane-3,5-dione is CC1(C)OC2C(CS(C)(=O)=O)OC(N3NCC(=O)NC3=O)C2O1.
What is the InChIKey of 2-[2,2-dimethyl-6-(methylsulfonylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazinane-3,5-dione?
The InChIKey is ONPMFOUTBDSCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O7S/c1-12(2)21-8-6(5-23(3,18)19)20-10(9(8)22-12)15-11(17)14-7(16)4-13-15/h6,8-10,13H,4-5H2,1-3H3,(H,14,16,17).
What are the key properties of 2-[2,2-dimethyl-6-(methylsulfonylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazinane-3,5-dione?
2-[2,2-dimethyl-6-(methylsulfonylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazinane-3,5-dione has a molecular weight of 349.37 g/mol, XLogP of -1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethyl-6-(methylsulfonylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazinane-3,5-dione is sourced from PubChem (CID 74477124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).