[(2R,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate

C15H24N5O8P — CID 173465350

About [(2R,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate

[(2R,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate (PubChem CID 173465350) has the molecular formula C15H24N5O8P and a molecular weight of 433.36 g/mol. Its IUPAC name is [(2R,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate
• PubChem CID: 173465350
• Molecular Formula: C15H24N5O8P
• Molecular Weight: 433.36 g/mol
• Exact Mass: 433.14
• IUPAC Name: [(2R,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate
• SMILES: CC[C@H]1O[C@H](n2cnc3c(=O)[nH]c(N)nc32)C(OCCOC)[C@H]1OP(=O)(O)OC
• InChI: InChI=1S/C15H24N5O8P/c1-4-8-10(28-29(22,23)25-3)11(26-6-5-24-2)14(27-8)20-7-17-9-12(20)18-15(16)19-13(9)21/h7-8,10-11,14H,4-6H2,1-3H3,(H,22,23)(H3,16,18,19,21)/t8-,10+,11?,14+/m1/s1
• InChIKey: LZIIUOGLJUWJPS-KUDRMYDWSA-N
• XLogP: 0.17
• TPSA: 173.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.36
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate?

The IUPAC name of [(2R,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate (CID 173465350) is [(2R,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate?

The canonical SMILES for [(2R,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate is CC[C@H]1O[C@H](n2cnc3c(=O)[nH]c(N)nc32)C(OCCOC)[C@H]1OP(=O)(O)OC.

What is the InChIKey of [(2R,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate?

The InChIKey is LZIIUOGLJUWJPS-KUDRMYDWSA-N. The full InChI is InChI=1S/C15H24N5O8P/c1-4-8-10(28-29(22,23)25-3)11(26-6-5-24-2)14(27-8)20-7-17-9-12(20)18-15(16)19-13(9)21/h7-8,10-11,14H,4-6H2,1-3H3,(H,22,23)(H3,16,18,19,21)/t8-,10+,11?,14+/m1/s1.

What are the key properties of [(2R,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate?

[(2R,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate has a molecular weight of 433.36 g/mol, XLogP of 0.17, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate is sourced from PubChem (CID 173465350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).