[(2R,3S,4R,5R)-5-[2-amino-8-(4-ethylphenyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C18H22N5O8P — CID 136511194

About [(2R,3S,4R,5R)-5-[2-amino-8-(4-ethylphenyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-5-[2-amino-8-(4-ethylphenyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 136511194) has the molecular formula C18H22N5O8P and a molecular weight of 467.38 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[2-amino-8-(4-ethylphenyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[2-amino-8-(4-ethylphenyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 136511194
• Molecular Formula: C18H22N5O8P
• Molecular Weight: 467.38 g/mol
• Exact Mass: 467.12
• IUPAC Name: [(2R,3S,4R,5R)-5-[2-amino-8-(4-ethylphenyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• SMILES: CCc1ccc(-c2nc3c(=O)[nH]c(N)nc3n2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C18H22N5O8P/c1-2-8-3-5-9(6-4-8)14-20-11-15(21-18(19)22-16(11)26)23(14)17-13(25)12(24)10(31-17)7-30-32(27,28)29/h3-6,10,12-13,17,24-25H,2,7H2,1H3,(H2,27,28,29)(H3,19,21,22,26)/t10-,12-,13-,17-/m1/s1
• InChIKey: WSGNNVOBADFHAO-CNEMSGBDSA-N
• XLogP: -0.34
• TPSA: 206.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.38
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[2-amino-8-(4-ethylphenyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-[2-amino-8-(4-ethylphenyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 136511194) is [(2R,3S,4R,5R)-5-[2-amino-8-(4-ethylphenyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[2-amino-8-(4-ethylphenyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-[2-amino-8-(4-ethylphenyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is CCc1ccc(-c2nc3c(=O)[nH]c(N)nc3n2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1.

What is the InChIKey of [(2R,3S,4R,5R)-5-[2-amino-8-(4-ethylphenyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is WSGNNVOBADFHAO-CNEMSGBDSA-N. The full InChI is InChI=1S/C18H22N5O8P/c1-2-8-3-5-9(6-4-8)14-20-11-15(21-18(19)22-16(11)26)23(14)17-13(25)12(24)10(31-17)7-30-32(27,28)29/h3-6,10,12-13,17,24-25H,2,7H2,1H3,(H2,27,28,29)(H3,19,21,22,26)/t10-,12-,13-,17-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[2-amino-8-(4-ethylphenyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

[(2R,3S,4R,5R)-5-[2-amino-8-(4-ethylphenyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 467.38 g/mol, XLogP of -0.34, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[2-amino-8-(4-ethylphenyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 136511194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).