methyl 2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetate

C12H16N2O8 — CID 67381935

IUPACmethyl 2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetate
SMILESCOC(=O)C[C@@]1(n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H16N2O8/c1-21-8(17)4-12(10(19)9(18)6(5-15)22-12)14-3-2-7(16)13-11(14)20/h2-3,6,9-10,15,18-19H,4-5H2,1H3,(H,13,16,20)/t6-,9-,10-,12-/m1/s1
InChIKeyGJIQQPYLKXHDEU-XYHAGOFUSA-N
MW316.27 g/mol
LogP-3.13
Rot. Bonds4

About methyl 2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetate

methyl 2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetate (PubChem CID 67381935) has the molecular formula C12H16N2O8 and a molecular weight of 316.27 g/mol. Its IUPAC name is methyl 2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetate
PubChem CID67381935
Molecular FormulaC12H16N2O8
Molecular Weight316.27 g/mol
Exact Mass316.09
IUPAC Namemethyl 2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetate
SMILESCOC(=O)C[C@@]1(n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H16N2O8/c1-21-8(17)4-12(10(19)9(18)6(5-15)22-12)14-3-2-7(16)13-11(14)20/h2-3,6,9-10,15,18-19H,4-5H2,1H3,(H,13,16,20)/t6-,9-,10-,12-/m1/s1
InChIKeyGJIQQPYLKXHDEU-XYHAGOFUSA-N
XLogP-3.13
TPSA151.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 5-3.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl 2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetate with MolForge

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Related Compounds

2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetic acid
CID 118606673
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 66840745
1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67732608
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione
CID 69262466
1-[(2R,3R,4R,5R)-2-(2-aminoethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 156637980
CID 163212134
CID 163212134
1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-propanoyloxolan-2-yl]pyrimidine-2,4-dione
CID 90013430
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(3,4,5-tribromothiophen-2-yl)methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 70396998
[(2S,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite
CID 87666373
1-[(2S,3R,4S,5R)-2-butanoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 69491113
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-nitrosooxolan-2-yl]pyrimidine-2,4-dione
CID 151862657
[(2S,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hexanoate
CID 155408771

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetate (CID 67381935) is methyl 2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetate is COC(=O)C[C@@]1(n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of methyl 2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetate?
The InChIKey is GJIQQPYLKXHDEU-XYHAGOFUSA-N. The full InChI is InChI=1S/C12H16N2O8/c1-21-8(17)4-12(10(19)9(18)6(5-15)22-12)14-3-2-7(16)13-11(14)20/h2-3,6,9-10,15,18-19H,4-5H2,1H3,(H,13,16,20)/t6-,9-,10-,12-/m1/s1.
What are the key properties of methyl 2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetate?
methyl 2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetate has a molecular weight of 316.27 g/mol, XLogP of -3.13, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetate is sourced from PubChem (CID 67381935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).