[3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

C23H30N7O9P — CID 5230125

About [3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

[3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 5230125) has the molecular formula C23H30N7O9P and a molecular weight of 579.51 g/mol. Its IUPAC name is [3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 5230125
• Molecular Formula: C23H30N7O9P
• Molecular Weight: 579.51 g/mol
• Exact Mass: 579.18
• IUPAC Name: [3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
• SMILES: CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC1C(COP(=O)(O)O)OC(n2cnc3c(N(C)C)ncnc32)C1O
• InChI: InChI=1S/C23H30N7O9P/c1-12(31)27-15(8-13-4-6-14(32)7-5-13)22(34)28-17-16(9-38-40(35,36)37)39-23(19(17)33)30-11-26-18-20(29(2)3)24-10-25-21(18)30/h4-7,10-11,15-17,19,23,32-33H,8-9H2,1-3H3,(H,27,31)(H,28,34)(H2,35,36,37)
• InChIKey: DXFVIAQLRPNPPO-UHFFFAOYSA-N
• XLogP: -0.80
• TPSA: 221.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	579.51
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 5230125) is [3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC1C(COP(=O)(O)O)OC(n2cnc3c(N(C)C)ncnc32)C1O.

What is the InChIKey of [3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is DXFVIAQLRPNPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N7O9P/c1-12(31)27-15(8-13-4-6-14(32)7-5-13)22(34)28-17-16(9-38-40(35,36)37)39-23(19(17)33)30-11-26-18-20(29(2)3)24-10-25-21(18)30/h4-7,10-11,15-17,19,23,32-33H,8-9H2,1-3H3,(H,27,31)(H,28,34)(H2,35,36,37).

What are the key properties of [3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?

[3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 579.51 g/mol, XLogP of -0.80, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 5230125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).