[(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)oxymethyl]-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl] methanesulfonate

C34H33N3O9S — CID 45104737

IUPAC[(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)oxymethyl]-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl] methanesulfonate
SMILESC=NOC[C@]1(COCc2ccc3ccccc3c2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OS(C)(=O)=O)[C@@H]1OCc1ccc2ccccc2c1
InChIInChI=1S/C34H33N3O9S/c1-35-44-22-34(21-42-19-23-11-13-25-7-3-5-9-27(25)17-23)31(43-20-24-12-14-26-8-4-6-10-28(26)18-24)30(46-47(2,40)41)32(45-34)37-16-15-29(38)36-33(37)39/h3-18,30-32H,1,19-22H2,2H3,(H,36,38,39)/t30-,31-,32+,34-/m0/s1
InChIKeyIHQBNTBEDLIDDW-SGLIHVKSSA-N
MW659.72 g/mol
LogP3.89
Rot. Bonds13

About [(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)oxymethyl]-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl] methanesulfonate

[(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)oxymethyl]-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl] methanesulfonate (PubChem CID 45104737) has the molecular formula C34H33N3O9S and a molecular weight of 659.72 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)oxymethyl]-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)oxymethyl]-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl] methanesulfonate
PubChem CID45104737
Molecular FormulaC34H33N3O9S
Molecular Weight659.72 g/mol
Exact Mass659.19
IUPAC Name[(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)oxymethyl]-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl] methanesulfonate
SMILESC=NOC[C@]1(COCc2ccc3ccccc3c2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OS(C)(=O)=O)[C@@H]1OCc1ccc2ccccc2c1
InChIInChI=1S/C34H33N3O9S/c1-35-44-22-34(21-42-19-23-11-13-25-7-3-5-9-27(25)17-23)31(43-20-24-12-14-26-8-4-6-10-28(26)18-24)30(46-47(2,40)41)32(45-34)37-16-15-29(38)36-33(37)39/h3-18,30-32H,1,19-22H2,2H3,(H,36,38,39)/t30-,31-,32+,34-/m0/s1
InChIKeyIHQBNTBEDLIDDW-SGLIHVKSSA-N
XLogP3.89
TPSA147.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.72
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)oxymethyl]-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)oxymethyl]-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl] methanesulfonate?
The IUPAC name of [(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)oxymethyl]-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl] methanesulfonate (CID 45104737) is [(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)oxymethyl]-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl] methanesulfonate.
What is the SMILES notation for [(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)oxymethyl]-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl] methanesulfonate?
The canonical SMILES for [(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)oxymethyl]-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl] methanesulfonate is C=NOC[C@]1(COCc2ccc3ccccc3c2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OS(C)(=O)=O)[C@@H]1OCc1ccc2ccccc2c1.
What is the InChIKey of [(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)oxymethyl]-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl] methanesulfonate?
The InChIKey is IHQBNTBEDLIDDW-SGLIHVKSSA-N. The full InChI is InChI=1S/C34H33N3O9S/c1-35-44-22-34(21-42-19-23-11-13-25-7-3-5-9-27(25)17-23)31(43-20-24-12-14-26-8-4-6-10-28(26)18-24)30(46-47(2,40)41)32(45-34)37-16-15-29(38)36-33(37)39/h3-18,30-32H,1,19-22H2,2H3,(H,36,38,39)/t30-,31-,32+,34-/m0/s1.
What are the key properties of [(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)oxymethyl]-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl] methanesulfonate?
[(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)oxymethyl]-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl] methanesulfonate has a molecular weight of 659.72 g/mol, XLogP of 3.89, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)oxymethyl]-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl] methanesulfonate is sourced from PubChem (CID 45104737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).