6-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]-3-benzoyl-4-oxohexanoic acid

C33H46N7O20P3 — CID 20829188

About 6-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]-3-benzoyl-4-oxohexanoic acid

6-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]-3-benzoyl-4-oxohexanoic acid (PubChem CID 20829188) has the molecular formula C33H46N7O20P3 and a molecular weight of 953.68 g/mol. Its IUPAC name is 6-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]-3-benzoyl-4-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]-3-benzoyl-4-oxohexanoic acid
• PubChem CID: 20829188
• Molecular Formula: C33H46N7O20P3
• Molecular Weight: 953.68 g/mol
• Exact Mass: 953.20
• IUPAC Name: 6-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]-3-benzoyl-4-oxohexanoic acid
• SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C)(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCC(=O)C(CC(=O)O)C(=O)c1ccccc1
• InChI: InChI=1S/C33H46N7O20P3/c1-32(2,28(47)31(48)36-12-10-22(42)35-11-9-20(41)19(13-23(43)44)25(45)18-7-5-4-6-8-18)15-57-63(54,55)60-62(52,53)56-14-21-26(59-61(49,50)51)27(46)33(3,58-21)40-17-39-24-29(34)37-16-38-30(24)40/h4-8,16-17,19,21,26-28,46-47H,9-15H2,1-3H3,(H,35,42)(H,36,48)(H,43,44)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)
• InChIKey: LPARMXUPFGRCKC-UHFFFAOYSA-N
• XLogP: -0.49
• TPSA: 418.00 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.68
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]-3-benzoyl-4-oxohexanoic acid?

The IUPAC name of 6-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]-3-benzoyl-4-oxohexanoic acid (CID 20829188) is 6-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]-3-benzoyl-4-oxohexanoic acid.

What is the SMILES notation for 6-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]-3-benzoyl-4-oxohexanoic acid?

The canonical SMILES for 6-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]-3-benzoyl-4-oxohexanoic acid is CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C)(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCC(=O)C(CC(=O)O)C(=O)c1ccccc1.

What is the InChIKey of 6-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]-3-benzoyl-4-oxohexanoic acid?

The InChIKey is LPARMXUPFGRCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N7O20P3/c1-32(2,28(47)31(48)36-12-10-22(42)35-11-9-20(41)19(13-23(43)44)25(45)18-7-5-4-6-8-18)15-57-63(54,55)60-62(52,53)56-14-21-26(59-61(49,50)51)27(46)33(3,58-21)40-17-39-24-29(34)37-16-38-30(24)40/h4-8,16-17,19,21,26-28,46-47H,9-15H2,1-3H3,(H,35,42)(H,36,48)(H,43,44)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51).

What are the key properties of 6-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]-3-benzoyl-4-oxohexanoic acid?

6-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]-3-benzoyl-4-oxohexanoic acid has a molecular weight of 953.68 g/mol, XLogP of -0.49, 24 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]-3-benzoyl-4-oxohexanoic acid is sourced from PubChem (CID 20829188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).