[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(3-oxopent-4-enylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate

C24H34N7O17P3-4 — CID 140600670

About [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(3-oxopent-4-enylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate

[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(3-oxopent-4-enylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate (PubChem CID 140600670) has the molecular formula C24H34N7O17P3-4 and a molecular weight of 785.49 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(3-oxopent-4-enylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate.

Molecular Properties

• Compound Name: [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(3-oxopent-4-enylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
• PubChem CID: 140600670
• Molecular Formula: C24H34N7O17P3-4
• Molecular Weight: 785.49 g/mol
• Exact Mass: 785.12
• IUPAC Name: [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(3-oxopent-4-enylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
• SMILES: C=CC(=O)CCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-]
• InChI: InChI=1S/C24H38N7O17P3/c1-4-13(32)5-7-26-15(33)6-8-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-14-18(47-49(37,38)39)17(34)23(46-14)31-12-30-16-20(25)28-11-29-21(16)31/h4,11-12,14,17-19,23,34-35H,1,5-10H2,2-3H3,(H,26,33)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-4
• InChIKey: OXIHLYKUXWVJPO-UHFFFAOYSA-J
• XLogP: -3.98
• TPSA: 374.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.49
LogP ≤ 5	-3.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(3-oxopent-4-enylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate?

The IUPAC name of [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(3-oxopent-4-enylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate (CID 140600670) is [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(3-oxopent-4-enylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate.

What is the SMILES notation for [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(3-oxopent-4-enylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate?

The canonical SMILES for [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(3-oxopent-4-enylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate is C=CC(=O)CCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)([O-])[O-].

What is the InChIKey of [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(3-oxopent-4-enylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate?

The InChIKey is OXIHLYKUXWVJPO-UHFFFAOYSA-J. The full InChI is InChI=1S/C24H38N7O17P3/c1-4-13(32)5-7-26-15(33)6-8-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-14-18(47-49(37,38)39)17(34)23(46-14)31-12-30-16-20(25)28-11-29-21(16)31/h4,11-12,14,17-19,23,34-35H,1,5-10H2,2-3H3,(H,26,33)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-4.

What are the key properties of [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(3-oxopent-4-enylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate?

[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(3-oxopent-4-enylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate has a molecular weight of 785.49 g/mol, XLogP of -3.98, 20 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(3-oxopent-4-enylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate is sourced from PubChem (CID 140600670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).