[5-(6-amino-2-fluoropurin-9-yl)-3-ethoxy-4-fluorooxolan-2-yl]methyl [2-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxyoxolan-3-yl] hydrogen phosphate

C21H25F2N10O10P — CID 138746357

About [5-(6-amino-2-fluoropurin-9-yl)-3-ethoxy-4-fluorooxolan-2-yl]methyl [2-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxyoxolan-3-yl] hydrogen phosphate

[5-(6-amino-2-fluoropurin-9-yl)-3-ethoxy-4-fluorooxolan-2-yl]methyl [2-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxyoxolan-3-yl] hydrogen phosphate (PubChem CID 138746357) has the molecular formula C21H25F2N10O10P and a molecular weight of 646.46 g/mol. Its IUPAC name is [5-(6-amino-2-fluoropurin-9-yl)-3-ethoxy-4-fluorooxolan-2-yl]methyl [2-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxyoxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [5-(6-amino-2-fluoropurin-9-yl)-3-ethoxy-4-fluorooxolan-2-yl]methyl [2-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxyoxolan-3-yl] hydrogen phosphate
• PubChem CID: 138746357
• Molecular Formula: C21H25F2N10O10P
• Molecular Weight: 646.46 g/mol
• Exact Mass: 646.15
• IUPAC Name: [5-(6-amino-2-fluoropurin-9-yl)-3-ethoxy-4-fluorooxolan-2-yl]methyl [2-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxyoxolan-3-yl] hydrogen phosphate
• SMILES: CCOC1C(COP(=O)(O)OC2C(O)C(O)OC2n2cnc3c(=O)[nH]c(N)nc32)OC(n2cnc3c(N)nc(F)nc32)C1F
• InChI: InChI=1S/C21H25F2N10O10P/c1-2-39-11-6(41-17(7(11)22)32-4-26-8-13(24)28-20(23)29-14(8)32)3-40-44(37,38)43-12-10(34)19(36)42-18(12)33-5-27-9-15(33)30-21(25)31-16(9)35/h4-7,10-12,17-19,34,36H,2-3H2,1H3,(H,37,38)(H2,24,28,29)(H3,25,30,31,35)
• InChIKey: CPKSXQJVQOQCIX-UHFFFAOYSA-N
• XLogP: -1.39
• TPSA: 283.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	646.46
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(6-amino-2-fluoropurin-9-yl)-3-ethoxy-4-fluorooxolan-2-yl]methyl [2-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxyoxolan-3-yl] hydrogen phosphate?

The IUPAC name of [5-(6-amino-2-fluoropurin-9-yl)-3-ethoxy-4-fluorooxolan-2-yl]methyl [2-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxyoxolan-3-yl] hydrogen phosphate (CID 138746357) is [5-(6-amino-2-fluoropurin-9-yl)-3-ethoxy-4-fluorooxolan-2-yl]methyl [2-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxyoxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for [5-(6-amino-2-fluoropurin-9-yl)-3-ethoxy-4-fluorooxolan-2-yl]methyl [2-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxyoxolan-3-yl] hydrogen phosphate?

The canonical SMILES for [5-(6-amino-2-fluoropurin-9-yl)-3-ethoxy-4-fluorooxolan-2-yl]methyl [2-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxyoxolan-3-yl] hydrogen phosphate is CCOC1C(COP(=O)(O)OC2C(O)C(O)OC2n2cnc3c(=O)[nH]c(N)nc32)OC(n2cnc3c(N)nc(F)nc32)C1F.

What is the InChIKey of [5-(6-amino-2-fluoropurin-9-yl)-3-ethoxy-4-fluorooxolan-2-yl]methyl [2-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxyoxolan-3-yl] hydrogen phosphate?

The InChIKey is CPKSXQJVQOQCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N10O10P/c1-2-39-11-6(41-17(7(11)22)32-4-26-8-13(24)28-20(23)29-14(8)32)3-40-44(37,38)43-12-10(34)19(36)42-18(12)33-5-27-9-15(33)30-21(25)31-16(9)35/h4-7,10-12,17-19,34,36H,2-3H2,1H3,(H,37,38)(H2,24,28,29)(H3,25,30,31,35).

What are the key properties of [5-(6-amino-2-fluoropurin-9-yl)-3-ethoxy-4-fluorooxolan-2-yl]methyl [2-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxyoxolan-3-yl] hydrogen phosphate?

[5-(6-amino-2-fluoropurin-9-yl)-3-ethoxy-4-fluorooxolan-2-yl]methyl [2-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxyoxolan-3-yl] hydrogen phosphate has a molecular weight of 646.46 g/mol, XLogP of -1.39, 9 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(6-amino-2-fluoropurin-9-yl)-3-ethoxy-4-fluorooxolan-2-yl]methyl [2-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxyoxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 138746357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).