[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate

C21H30N7O9PS — CID 163482237

About [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate

[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate (PubChem CID 163482237) has the molecular formula C21H30N7O9PS and a molecular weight of 587.55 g/mol. Its IUPAC name is [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate.

Molecular Properties

• Compound Name: [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
• PubChem CID: 163482237
• Molecular Formula: C21H30N7O9PS
• Molecular Weight: 587.55 g/mol
• Exact Mass: 587.16
• IUPAC Name: [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
• SMILES: COP(=O)(OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O)OC(=O)CCCCC1SCC2NC(=O)NC21
• InChI: InChI=1S/C21H30N7O9PS/c1-34-38(33,37-13(29)5-3-2-4-12-14-10(7-39-12)26-21(32)27-14)35-6-11-16(30)17(31)20(36-11)28-9-25-15-18(22)23-8-24-19(15)28/h8-12,14,16-17,20,30-31H,2-7H2,1H3,(H2,22,23,24)(H2,26,27,32)
• InChIKey: CFNTZBCFHHTEFW-UHFFFAOYSA-N
• XLogP: 0.07
• TPSA: 222.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.55
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?

The IUPAC name of [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate (CID 163482237) is [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate.

What is the SMILES notation for [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?

The canonical SMILES for [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate is COP(=O)(OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O)OC(=O)CCCCC1SCC2NC(=O)NC21.

What is the InChIKey of [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?

The InChIKey is CFNTZBCFHHTEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N7O9PS/c1-34-38(33,37-13(29)5-3-2-4-12-14-10(7-39-12)26-21(32)27-14)35-6-11-16(30)17(31)20(36-11)28-9-25-15-18(22)23-8-24-19(15)28/h8-12,14,16-17,20,30-31H,2-7H2,1H3,(H2,22,23,24)(H2,26,27,32).

What are the key properties of [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?

[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate has a molecular weight of 587.55 g/mol, XLogP of 0.07, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate is sourced from PubChem (CID 163482237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).