1-[(4R,6R,6aS)-6-(hydroxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione

C12H16N2O7 — CID 118600322

IUPAC1-[(4R,6R,6aS)-6-(hydroxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione
SMILESCOC1OC2[C@@H](O1)[C@@H](CO)O[C@H]2n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C12H16N2O7/c1-5-3-14(11(17)13-9(5)16)10-8-7(6(4-15)19-10)20-12(18-2)21-8/h3,6-8,10,12,15H,4H2,1-2H3,(H,13,16,17)/t6-,7+,8?,10-,12?/m1/s1
InChIKeyXUDLOPWLCTXIIH-YATQCHLLSA-N
MW300.27 g/mol
LogP-1.55
Rot. Bonds3

About 1-[(4R,6R,6aS)-6-(hydroxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione

1-[(4R,6R,6aS)-6-(hydroxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 118600322) has the molecular formula C12H16N2O7 and a molecular weight of 300.27 g/mol. Its IUPAC name is 1-[(4R,6R,6aS)-6-(hydroxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4R,6R,6aS)-6-(hydroxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione
PubChem CID118600322
Molecular FormulaC12H16N2O7
Molecular Weight300.27 g/mol
Exact Mass300.10
IUPAC Name1-[(4R,6R,6aS)-6-(hydroxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione
SMILESCOC1OC2[C@@H](O1)[C@@H](CO)O[C@H]2n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C12H16N2O7/c1-5-3-14(11(17)13-9(5)16)10-8-7(6(4-15)19-10)20-12(18-2)21-8/h3,6-8,10,12,15H,4H2,1-2H3,(H,13,16,17)/t6-,7+,8?,10-,12?/m1/s1
InChIKeyXUDLOPWLCTXIIH-YATQCHLLSA-N
XLogP-1.55
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 5-1.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(4R,6R,6aS)-6-(hydroxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(1R,2S,4S,5S)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione
CID 98140360
1-[(2R,5S)-4,5-bis(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 163539028
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[3,4-bis(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione
CID 23353423
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626
5-methyl-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7300708
1-[(2R,3S,4R,5R)-3,4-dibromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10068562
1-[(2R,3R,4S)-3-(fluoromethyl)-4-(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22853695
1-[(2S,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 166157772
1-[(2R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 163573079
[(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hypofluorite
CID 57032384

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,6R,6aS)-6-(hydroxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(4R,6R,6aS)-6-(hydroxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione (CID 118600322) is 1-[(4R,6R,6aS)-6-(hydroxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4R,6R,6aS)-6-(hydroxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(4R,6R,6aS)-6-(hydroxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione is COC1OC2[C@@H](O1)[C@@H](CO)O[C@H]2n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(4R,6R,6aS)-6-(hydroxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is XUDLOPWLCTXIIH-YATQCHLLSA-N. The full InChI is InChI=1S/C12H16N2O7/c1-5-3-14(11(17)13-9(5)16)10-8-7(6(4-15)19-10)20-12(18-2)21-8/h3,6-8,10,12,15H,4H2,1-2H3,(H,13,16,17)/t6-,7+,8?,10-,12?/m1/s1.
What are the key properties of 1-[(4R,6R,6aS)-6-(hydroxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione?
1-[(4R,6R,6aS)-6-(hydroxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 300.27 g/mol, XLogP of -1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,6R,6aS)-6-(hydroxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 118600322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).