[(2S,3R,4R,5R)-3,4-di(butanoyloxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl butanoate

C30H40N2O12S — CID 54578822

About [(2S,3R,4R,5R)-3,4-di(butanoyloxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl butanoate

[(2S,3R,4R,5R)-3,4-di(butanoyloxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl butanoate (PubChem CID 54578822) has the molecular formula C30H40N2O12S and a molecular weight of 652.72 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-3,4-di(butanoyloxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl butanoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R)-3,4-di(butanoyloxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl butanoate
• PubChem CID: 54578822
• Molecular Formula: C30H40N2O12S
• Molecular Weight: 652.72 g/mol
• Exact Mass: 652.23
• IUPAC Name: [(2S,3R,4R,5R)-3,4-di(butanoyloxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl butanoate
• SMILES: CCCC(=O)OC[C@@]1(COS(=O)(=O)c2ccc(C)cc2)O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC
• InChI: InChI=1S/C30H40N2O12S/c1-6-9-22(33)40-17-30(18-41-45(38,39)21-14-12-19(4)13-15-21)26(43-24(35)11-8-3)25(42-23(34)10-7-2)28(44-30)32-16-20(5)27(36)31-29(32)37/h12-16,25-26,28H,6-11,17-18H2,1-5H3,(H,31,36,37)/t25-,26-,28-,30+/m1/s1
• InChIKey: YZKVHJQFZRUMQP-RCOPJXKKSA-N
• XLogP: 2.59
• TPSA: 186.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.72
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-3,4-di(butanoyloxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl butanoate?

The IUPAC name of [(2S,3R,4R,5R)-3,4-di(butanoyloxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl butanoate (CID 54578822) is [(2S,3R,4R,5R)-3,4-di(butanoyloxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl butanoate.

What is the SMILES notation for [(2S,3R,4R,5R)-3,4-di(butanoyloxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl butanoate?

The canonical SMILES for [(2S,3R,4R,5R)-3,4-di(butanoyloxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl butanoate is CCCC(=O)OC[C@@]1(COS(=O)(=O)c2ccc(C)cc2)O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC.

What is the InChIKey of [(2S,3R,4R,5R)-3,4-di(butanoyloxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl butanoate?

The InChIKey is YZKVHJQFZRUMQP-RCOPJXKKSA-N. The full InChI is InChI=1S/C30H40N2O12S/c1-6-9-22(33)40-17-30(18-41-45(38,39)21-14-12-19(4)13-15-21)26(43-24(35)11-8-3)25(42-23(34)10-7-2)28(44-30)32-16-20(5)27(36)31-29(32)37/h12-16,25-26,28H,6-11,17-18H2,1-5H3,(H,31,36,37)/t25-,26-,28-,30+/m1/s1.

What are the key properties of [(2S,3R,4R,5R)-3,4-di(butanoyloxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl butanoate?

[(2S,3R,4R,5R)-3,4-di(butanoyloxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl butanoate has a molecular weight of 652.72 g/mol, XLogP of 2.59, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R)-3,4-di(butanoyloxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl butanoate is sourced from PubChem (CID 54578822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).