5-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylpentyl benzoate

C32H40N7O12PS — CID 89467680

About 5-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylpentyl benzoate

5-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylpentyl benzoate (PubChem CID 89467680) has the molecular formula C32H40N7O12PS and a molecular weight of 777.75 g/mol. Its IUPAC name is 5-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylpentyl benzoate.

Molecular Properties

• Compound Name: 5-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylpentyl benzoate
• PubChem CID: 89467680
• Molecular Formula: C32H40N7O12PS
• Molecular Weight: 777.75 g/mol
• Exact Mass: 777.22
• IUPAC Name: 5-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylpentyl benzoate
• SMILES: CO[C@H]1C(OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@H]2O)SCCCCCOC(=O)c2ccccc2)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C32H40N7O12PS/c1-46-27-26(21(15-40)50-30(27)38-11-10-23(42)37-32(38)44)51-52(45,53-13-7-3-6-12-47-31(43)19-8-4-2-5-9-19)48-16-22-20(41)14-24(49-22)39-18-36-25-28(33)34-17-35-29(25)39/h2,4-5,8-11,17-18,20-22,24,26-27,30,40-41H,3,6-7,12-16H2,1H3,(H2,33,34,35)(H,37,42,44)/t20-,21-,22-,24-,26?,27+,30-,52?/m1/s1
• InChIKey: XDFBGEJDWBILAR-JSNBNGQFSA-N
• XLogP: 1.78
• TPSA: 254.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.75
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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 5-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylpentyl benzoate?

The IUPAC name of 5-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylpentyl benzoate (CID 89467680) is 5-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylpentyl benzoate.

What is the SMILES notation for 5-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylpentyl benzoate?

The canonical SMILES for 5-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylpentyl benzoate is CO[C@H]1C(OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@H]2O)SCCCCCOC(=O)c2ccccc2)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of 5-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylpentyl benzoate?

The InChIKey is XDFBGEJDWBILAR-JSNBNGQFSA-N. The full InChI is InChI=1S/C32H40N7O12PS/c1-46-27-26(21(15-40)50-30(27)38-11-10-23(42)37-32(38)44)51-52(45,53-13-7-3-6-12-47-31(43)19-8-4-2-5-9-19)48-16-22-20(41)14-24(49-22)39-18-36-25-28(33)34-17-35-29(25)39/h2,4-5,8-11,17-18,20-22,24,26-27,30,40-41H,3,6-7,12-16H2,1H3,(H2,33,34,35)(H,37,42,44)/t20-,21-,22-,24-,26?,27+,30-,52?/m1/s1.

What are the key properties of 5-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylpentyl benzoate?

5-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylpentyl benzoate has a molecular weight of 777.75 g/mol, XLogP of 1.78, 17 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylpentyl benzoate is sourced from PubChem (CID 89467680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).