2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-oxobutanoyl]benzoic acid

C21H22N5O11P — CID 130383141

About 2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-oxobutanoyl]benzoic acid

2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-oxobutanoyl]benzoic acid (PubChem CID 130383141) has the molecular formula C21H22N5O11P and a molecular weight of 551.41 g/mol. Its IUPAC name is 2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-oxobutanoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-oxobutanoyl]benzoic acid
• PubChem CID: 130383141
• Molecular Formula: C21H22N5O11P
• Molecular Weight: 551.41 g/mol
• Exact Mass: 551.11
• IUPAC Name: 2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-oxobutanoyl]benzoic acid
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OC(=O)CCC(=O)c2ccccc2C(=O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C21H22N5O11P/c22-18-15-19(24-8-23-18)26(9-25-15)20-17(30)16(29)13(36-20)7-35-38(33,34)37-14(28)6-5-12(27)10-3-1-2-4-11(10)21(31)32/h1-4,8-9,13,16-17,20,29-30H,5-7H2,(H,31,32)(H,33,34)(H2,22,23,24)/t13-,16-,17-,20-/m1/s1
• InChIKey: UPMSVGLZQNTSMC-AEVYOOLXSA-N
• XLogP: 0.05
• TPSA: 246.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.41
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-oxobutanoyl]benzoic acid?

The IUPAC name of 2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-oxobutanoyl]benzoic acid (CID 130383141) is 2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-oxobutanoyl]benzoic acid.

What is the SMILES notation for 2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-oxobutanoyl]benzoic acid?

The canonical SMILES for 2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-oxobutanoyl]benzoic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OC(=O)CCC(=O)c2ccccc2C(=O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of 2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-oxobutanoyl]benzoic acid?

The InChIKey is UPMSVGLZQNTSMC-AEVYOOLXSA-N. The full InChI is InChI=1S/C21H22N5O11P/c22-18-15-19(24-8-23-18)26(9-25-15)20-17(30)16(29)13(36-20)7-35-38(33,34)37-14(28)6-5-12(27)10-3-1-2-4-11(10)21(31)32/h1-4,8-9,13,16-17,20,29-30H,5-7H2,(H,31,32)(H,33,34)(H2,22,23,24)/t13-,16-,17-,20-/m1/s1.

What are the key properties of 2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-oxobutanoyl]benzoic acid?

2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-oxobutanoyl]benzoic acid has a molecular weight of 551.41 g/mol, XLogP of 0.05, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-oxobutanoyl]benzoic acid is sourced from PubChem (CID 130383141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).