[(2R,3S,5R)-5-[2-[3-(4-aminophenyl)anilino]-6-oxo-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

C22H23N6O7P — CID 137139926

About [(2R,3S,5R)-5-[2-[3-(4-aminophenyl)anilino]-6-oxo-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

[(2R,3S,5R)-5-[2-[3-(4-aminophenyl)anilino]-6-oxo-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 137139926) has the molecular formula C22H23N6O7P and a molecular weight of 514.44 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[2-[3-(4-aminophenyl)anilino]-6-oxo-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-[2-[3-(4-aminophenyl)anilino]-6-oxo-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
• PubChem CID: 137139926
• Molecular Formula: C22H23N6O7P
• Molecular Weight: 514.44 g/mol
• Exact Mass: 514.14
• IUPAC Name: [(2R,3S,5R)-5-[2-[3-(4-aminophenyl)anilino]-6-oxo-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
• SMILES: Nc1ccc(-c2cccc(Nc3nc4c(ncn4[C@H]4C[C@H](OP(=O)(O)O)[C@@H](CO)O4)c(=O)[nH]3)c2)cc1
• InChI: InChI=1S/C22H23N6O7P/c23-14-6-4-12(5-7-14)13-2-1-3-15(8-13)25-22-26-20-19(21(30)27-22)24-11-28(20)18-9-16(17(10-29)34-18)35-36(31,32)33/h1-8,11,16-18,29H,9-10,23H2,(H2,31,32,33)(H2,25,26,27,30)/t16-,17+,18+/m0/s1
• InChIKey: WFYCYUOAABJOOD-RCCFBDPRSA-N
• XLogP: 1.87
• TPSA: 197.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.44
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[2-[3-(4-aminophenyl)anilino]-6-oxo-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-[2-[3-(4-aminophenyl)anilino]-6-oxo-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 137139926) is [(2R,3S,5R)-5-[2-[3-(4-aminophenyl)anilino]-6-oxo-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-[2-[3-(4-aminophenyl)anilino]-6-oxo-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-5-[2-[3-(4-aminophenyl)anilino]-6-oxo-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate is Nc1ccc(-c2cccc(Nc3nc4c(ncn4[C@H]4C[C@H](OP(=O)(O)O)[C@@H](CO)O4)c(=O)[nH]3)c2)cc1.

What is the InChIKey of [(2R,3S,5R)-5-[2-[3-(4-aminophenyl)anilino]-6-oxo-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?

The InChIKey is WFYCYUOAABJOOD-RCCFBDPRSA-N. The full InChI is InChI=1S/C22H23N6O7P/c23-14-6-4-12(5-7-14)13-2-1-3-15(8-13)25-22-26-20-19(21(30)27-22)24-11-28(20)18-9-16(17(10-29)34-18)35-36(31,32)33/h1-8,11,16-18,29H,9-10,23H2,(H2,31,32,33)(H2,25,26,27,30)/t16-,17+,18+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-[2-[3-(4-aminophenyl)anilino]-6-oxo-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?

[(2R,3S,5R)-5-[2-[3-(4-aminophenyl)anilino]-6-oxo-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 514.44 g/mol, XLogP of 1.87, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-[2-[3-(4-aminophenyl)anilino]-6-oxo-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 137139926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).