[5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] phosphate

C22H34N7O16P3-4 — CID 20789489

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

[5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] phosphate (PubChem CID 20789489) has the molecular formula C22H34N7O16P3-4 and a molecular weight of 745.47 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] phosphate.

Molecular Properties

• Compound Name: [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] phosphate
• PubChem CID: 20789489
• Molecular Formula: C22H34N7O16P3-4
• Molecular Weight: 745.47 g/mol
• Exact Mass: 745.13
• IUPAC Name: [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] phosphate
• SMILES: CCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(C)(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-]
• InChI: InChI=1S/C22H38N7O16P3/c1-5-24-13(30)6-7-25-20(33)17(32)21(2,3)9-42-48(39,40)45-47(37,38)41-8-12-15(44-46(34,35)36)16(31)22(4,43-12)29-11-28-14-18(23)26-10-27-19(14)29/h10-12,15-17,31-32H,5-9H2,1-4H3,(H,24,30)(H,25,33)(H,37,38)(H,39,40)(H2,23,26,27)(H2,34,35,36)/p-4
• InChIKey: BXNPJYXGAMXUOF-UHFFFAOYSA-J
• XLogP: -3.93
• TPSA: 357.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.47
LogP ≤ 5	-3.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] phosphate (CID 20789489) is [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] phosphate.

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

The canonical SMILES for [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] phosphate is CCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(C)(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-].

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

The InChIKey is BXNPJYXGAMXUOF-UHFFFAOYSA-J. The full InChI is InChI=1S/C22H38N7O16P3/c1-5-24-13(30)6-7-25-20(33)17(32)21(2,3)9-42-48(39,40)45-47(37,38)41-8-12-15(44-46(34,35)36)16(31)22(4,43-12)29-11-28-14-18(23)26-10-27-19(14)29/h10-12,15-17,31-32H,5-9H2,1-4H3,(H,24,30)(H,25,33)(H,37,38)(H,39,40)(H2,23,26,27)(H2,34,35,36)/p-4.

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

[5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] phosphate has a molecular weight of 745.47 g/mol, XLogP of -3.93, 17 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] phosphate is sourced from PubChem (CID 20789489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).