methyl (2S,3S,5R)-3-acetyloxy-2-deuterio-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate

C13H16N2O7 — CID 23256888

IUPACmethyl (2S,3S,5R)-3-acetyloxy-2-deuterio-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate
SMILES[2H][C@]1(C(=O)OC)O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C13H16N2O7/c1-6-5-15(13(19)14-11(6)17)9-4-8(21-7(2)16)10(22-9)12(18)20-3/h5,8-10H,4H2,1-3H3,(H,14,17,19)/t8-,9+,10-/m0/s1/i10D
InChIKeySMGUYBYECSFUMJ-YGNCXESKSA-N
MW313.28 g/mol
LogP-0.76
Rot. Bonds3

About methyl (2S,3S,5R)-3-acetyloxy-2-deuterio-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate

methyl (2S,3S,5R)-3-acetyloxy-2-deuterio-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate (PubChem CID 23256888) has the molecular formula C13H16N2O7 and a molecular weight of 313.28 g/mol. Its IUPAC name is methyl (2S,3S,5R)-3-acetyloxy-2-deuterio-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,5R)-3-acetyloxy-2-deuterio-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate
PubChem CID23256888
Molecular FormulaC13H16N2O7
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Namemethyl (2S,3S,5R)-3-acetyloxy-2-deuterio-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate
SMILES[2H][C@]1(C(=O)OC)O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C13H16N2O7/c1-6-5-15(13(19)14-11(6)17)9-4-8(21-7(2)16)10(22-9)12(18)20-3/h5,8-10H,4H2,1-3H3,(H,14,17,19)/t8-,9+,10-/m0/s1/i10D
InChIKeySMGUYBYECSFUMJ-YGNCXESKSA-N
XLogP-0.76
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2S,3S,5R)-3-acetyloxy-2-deuterio-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate with MolForge

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Related Compounds

[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
methyl (2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-3-carboxylate
CID 11369613
[5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 171653515
methyl (2S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate
CID 164745352
1-[(2S,4R,5S)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90702057
1-[(4S,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68952088
1-[(2R,4S,5S)-4-hydroxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 1277936
[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14188749
1-[(2R,4S,5R)-4-methoxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 142489157
[(2R,3S,5R)-2-[[hydroxy(3-phenylpropoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 71484265
[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 40778149

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,5R)-3-acetyloxy-2-deuterio-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate?
The IUPAC name of methyl (2S,3S,5R)-3-acetyloxy-2-deuterio-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate (CID 23256888) is methyl (2S,3S,5R)-3-acetyloxy-2-deuterio-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,5R)-3-acetyloxy-2-deuterio-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,5R)-3-acetyloxy-2-deuterio-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate is [2H][C@]1(C(=O)OC)O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,5R)-3-acetyloxy-2-deuterio-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate?
The InChIKey is SMGUYBYECSFUMJ-YGNCXESKSA-N. The full InChI is InChI=1S/C13H16N2O7/c1-6-5-15(13(19)14-11(6)17)9-4-8(21-7(2)16)10(22-9)12(18)20-3/h5,8-10H,4H2,1-3H3,(H,14,17,19)/t8-,9+,10-/m0/s1/i10D.
What are the key properties of methyl (2S,3S,5R)-3-acetyloxy-2-deuterio-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate?
methyl (2S,3S,5R)-3-acetyloxy-2-deuterio-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate has a molecular weight of 313.28 g/mol, XLogP of -0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,5R)-3-acetyloxy-2-deuterio-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate is sourced from PubChem (CID 23256888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).