1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-butylpyrimidine-2,4-dione

C16H24N2O6 — CID 10569140

IUPAC1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-butylpyrimidine-2,4-dione
SMILESCCCCn1c(=O)ccn([C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1=O
InChIInChI=1S/C16H24N2O6/c1-4-5-7-17-11(20)6-8-18(15(17)21)14-13-12(10(9-19)22-14)23-16(2,3)24-13/h6,8,10,12-14,19H,4-5,7,9H2,1-3H3/t10-,12-,13-,14-/m1/s1
InChIKeyXWPYGFJAFPSZCQ-FMKGYKFTSA-N
MW340.38 g/mol
LogP0.22
Rot. Bonds5

About 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-butylpyrimidine-2,4-dione

1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-butylpyrimidine-2,4-dione (PubChem CID 10569140) has the molecular formula C16H24N2O6 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-butylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-butylpyrimidine-2,4-dione
PubChem CID10569140
Molecular FormulaC16H24N2O6
Molecular Weight340.38 g/mol
Exact Mass340.16
IUPAC Name1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-butylpyrimidine-2,4-dione
SMILESCCCCn1c(=O)ccn([C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1=O
InChIInChI=1S/C16H24N2O6/c1-4-5-7-17-11(20)6-8-18(15(17)21)14-13-12(10(9-19)22-14)23-16(2,3)24-13/h6,8,10,12-14,19H,4-5,7,9H2,1-3H3/t10-,12-,13-,14-/m1/s1
InChIKeyXWPYGFJAFPSZCQ-FMKGYKFTSA-N
XLogP0.22
TPSA91.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-butylpyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-phenacylpyrimidine-2,4-dione
CID 11350168
1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 143414579
methyl (2R)-3-[3-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]propylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177454384
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)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[(S)-(2,6-dichloro-4-methoxyphenyl)-(2,4,6-trichlorophenyl)methoxy]methyl]pyrimidine-2,4-dione
CID 102486686
[(2S,3R,5S)-5-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate
CID 100915502
3-[(4-chlorophenyl)methyl]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46875366
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
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(2-phenylethyl)pyrimidine-2,4-dione
CID 154007050
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromopyrimidine-2,4-dione
CID 14034345
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 176778134
4-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2H-triazolo[4,5-b]pyridin-5-one
CID 11673950

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-butylpyrimidine-2,4-dione?
The IUPAC name of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-butylpyrimidine-2,4-dione (CID 10569140) is 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-butylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-butylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-butylpyrimidine-2,4-dione is CCCCn1c(=O)ccn([C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1=O.
What is the InChIKey of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-butylpyrimidine-2,4-dione?
The InChIKey is XWPYGFJAFPSZCQ-FMKGYKFTSA-N. The full InChI is InChI=1S/C16H24N2O6/c1-4-5-7-17-11(20)6-8-18(15(17)21)14-13-12(10(9-19)22-14)23-16(2,3)24-13/h6,8,10,12-14,19H,4-5,7,9H2,1-3H3/t10-,12-,13-,14-/m1/s1.
What are the key properties of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-butylpyrimidine-2,4-dione?
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-butylpyrimidine-2,4-dione has a molecular weight of 340.38 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-butylpyrimidine-2,4-dione is sourced from PubChem (CID 10569140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).