[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]oxolan-3-yl] acetate

C39H44N2O10 — CID 11204782

About [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]oxolan-3-yl] acetate

[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]oxolan-3-yl] acetate (PubChem CID 11204782) has the molecular formula C39H44N2O10 and a molecular weight of 700.79 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]oxolan-3-yl] acetate
• PubChem CID: 11204782
• Molecular Formula: C39H44N2O10
• Molecular Weight: 700.79 g/mol
• Exact Mass: 700.30
• IUPAC Name: [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]oxolan-3-yl] acetate
• SMILES: CC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO[C@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C39H44N2O10/c1-25-20-41(39(44)40-37(25)43)33-19-31(50-27(3)42)32(51-33)24-48-38-36(47-23-30-17-11-6-12-18-30)35(46-22-29-15-9-5-10-16-29)34(26(2)49-38)45-21-28-13-7-4-8-14-28/h4-18,20,26,31-36,38H,19,21-24H2,1-3H3,(H,40,43,44)/t26-,31-,32+,33+,34-,35+,36+,38-/m0/s1
• InChIKey: FNRAJAAFXUERRJ-RKDZIXMPSA-N
• XLogP: 4.58
• TPSA: 136.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.79
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]oxolan-3-yl] acetate?

The IUPAC name of [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]oxolan-3-yl] acetate (CID 11204782) is [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]oxolan-3-yl] acetate.

What is the SMILES notation for [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]oxolan-3-yl] acetate?

The canonical SMILES for [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]oxolan-3-yl] acetate is CC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO[C@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]oxolan-3-yl] acetate?

The InChIKey is FNRAJAAFXUERRJ-RKDZIXMPSA-N. The full InChI is InChI=1S/C39H44N2O10/c1-25-20-41(39(44)40-37(25)43)33-19-31(50-27(3)42)32(51-33)24-48-38-36(47-23-30-17-11-6-12-18-30)35(46-22-29-15-9-5-10-16-29)34(26(2)49-38)45-21-28-13-7-4-8-14-28/h4-18,20,26,31-36,38H,19,21-24H2,1-3H3,(H,40,43,44)/t26-,31-,32+,33+,34-,35+,36+,38-/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]oxolan-3-yl] acetate?

[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]oxolan-3-yl] acetate has a molecular weight of 700.79 g/mol, XLogP of 4.58, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 11204782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).