2-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]sulfanylethyl 4-aminobutanoate

C26H38N5O13PS — CID 15403820

About 2-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]sulfanylethyl 4-aminobutanoate

2-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]sulfanylethyl 4-aminobutanoate (PubChem CID 15403820) has the molecular formula C26H38N5O13PS and a molecular weight of 691.65 g/mol. Its IUPAC name is 2-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]sulfanylethyl 4-aminobutanoate.

Molecular Properties

• Compound Name: 2-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]sulfanylethyl 4-aminobutanoate
• PubChem CID: 15403820
• Molecular Formula: C26H38N5O13PS
• Molecular Weight: 691.65 g/mol
• Exact Mass: 691.19
• IUPAC Name: 2-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]sulfanylethyl 4-aminobutanoate
• SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)SCCOC(=O)CCCN)[C@@H](CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C26H38N5O13PS/c1-14-10-30(25(37)28-23(14)35)20-8-16(33)19(43-20)13-41-45(39,46-7-6-40-22(34)4-3-5-27)44-17-9-21(42-18(17)12-32)31-11-15(2)24(36)29-26(31)38/h10-11,16-21,32-33H,3-9,12-13,27H2,1-2H3,(H,28,35,37)(H,29,36,38)/t16-,17-,18+,19+,20+,21+,45?/m0/s1
• InChIKey: MMZWUYLJCYBPLS-VVMZFCQISA-N
• XLogP: -0.84
• TPSA: 256.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.65
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]sulfanylethyl 4-aminobutanoate?

The IUPAC name of 2-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]sulfanylethyl 4-aminobutanoate (CID 15403820) is 2-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]sulfanylethyl 4-aminobutanoate.

What is the SMILES notation for 2-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]sulfanylethyl 4-aminobutanoate?

The canonical SMILES for 2-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]sulfanylethyl 4-aminobutanoate is Cc1cn([C@H]2C[C@H](OP(=O)(OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)SCCOC(=O)CCCN)[C@@H](CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of 2-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]sulfanylethyl 4-aminobutanoate?

The InChIKey is MMZWUYLJCYBPLS-VVMZFCQISA-N. The full InChI is InChI=1S/C26H38N5O13PS/c1-14-10-30(25(37)28-23(14)35)20-8-16(33)19(43-20)13-41-45(39,46-7-6-40-22(34)4-3-5-27)44-17-9-21(42-18(17)12-32)31-11-15(2)24(36)29-26(31)38/h10-11,16-21,32-33H,3-9,12-13,27H2,1-2H3,(H,28,35,37)(H,29,36,38)/t16-,17-,18+,19+,20+,21+,45?/m0/s1.

What are the key properties of 2-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]sulfanylethyl 4-aminobutanoate?

2-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]sulfanylethyl 4-aminobutanoate has a molecular weight of 691.65 g/mol, XLogP of -0.84, 15 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]sulfanylethyl 4-aminobutanoate is sourced from PubChem (CID 15403820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).