[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[[5-hydroxy-3-oxo-6-(trimethylazaniumyl)hexyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate

C28H46N8O18P3-3 — CID 140600667

About [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[[5-hydroxy-3-oxo-6-(trimethylazaniumyl)hexyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate

[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[[5-hydroxy-3-oxo-6-(trimethylazaniumyl)hexyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate (PubChem CID 140600667) has the molecular formula C28H46N8O18P3-3 and a molecular weight of 875.64 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[[5-hydroxy-3-oxo-6-(trimethylazaniumyl)hexyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate.

Molecular Properties

• Compound Name: [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[[5-hydroxy-3-oxo-6-(trimethylazaniumyl)hexyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
• PubChem CID: 140600667
• Molecular Formula: C28H46N8O18P3-3
• Molecular Weight: 875.64 g/mol
• Exact Mass: 875.22
• IUPAC Name: [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[[5-hydroxy-3-oxo-6-(trimethylazaniumyl)hexyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
• SMILES: CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-])C(O)C(=O)NCCC(=O)NCCC(=O)CC(O)C[N+](C)(C)C
• InChI: InChI=1S/C28H49N8O18P3/c1-28(2,23(41)26(42)31-9-7-19(39)30-8-6-16(37)10-17(38)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(40)27(52-18)35-15-34-20-24(29)32-14-33-25(20)35/h14-15,17-18,21-23,27,38,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,39,42,43,44,45,46,47,48,49)/p-3
• InChIKey: PLNHDCKRANMDAW-UHFFFAOYSA-K
• XLogP: -4.71
• TPSA: 395.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.64
LogP ≤ 5	-4.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[[5-hydroxy-3-oxo-6-(trimethylazaniumyl)hexyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate?

The IUPAC name of [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[[5-hydroxy-3-oxo-6-(trimethylazaniumyl)hexyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate (CID 140600667) is [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[[5-hydroxy-3-oxo-6-(trimethylazaniumyl)hexyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate.

What is the SMILES notation for [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[[5-hydroxy-3-oxo-6-(trimethylazaniumyl)hexyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate?

The canonical SMILES for [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[[5-hydroxy-3-oxo-6-(trimethylazaniumyl)hexyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate is CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-])C(O)C(=O)NCCC(=O)NCCC(=O)CC(O)C[N+](C)(C)C.

What is the InChIKey of [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[[5-hydroxy-3-oxo-6-(trimethylazaniumyl)hexyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate?

The InChIKey is PLNHDCKRANMDAW-UHFFFAOYSA-K. The full InChI is InChI=1S/C28H49N8O18P3/c1-28(2,23(41)26(42)31-9-7-19(39)30-8-6-16(37)10-17(38)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(40)27(52-18)35-15-34-20-24(29)32-14-33-25(20)35/h14-15,17-18,21-23,27,38,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,39,42,43,44,45,46,47,48,49)/p-3.

What are the key properties of [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[[5-hydroxy-3-oxo-6-(trimethylazaniumyl)hexyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate?

[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[[5-hydroxy-3-oxo-6-(trimethylazaniumyl)hexyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate has a molecular weight of 875.64 g/mol, XLogP of -4.71, 23 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[[5-hydroxy-3-oxo-6-(trimethylazaniumyl)hexyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate is sourced from PubChem (CID 140600667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).