[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2-(diethylamino)ethyl 4-aminobenzoate

C23H34N7O9P — CID 24332

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2-(diethylamino)ethyl 4-aminobenzoate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2-(diethylamino)ethyl 4-aminobenzoate (PubChem CID 24332) has the molecular formula C23H34N7O9P and a molecular weight of 583.54 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2-(diethylamino)ethyl 4-aminobenzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2-(diethylamino)ethyl 4-aminobenzoate
• PubChem CID: 24332
• Molecular Formula: C23H34N7O9P
• Molecular Weight: 583.54 g/mol
• Exact Mass: 583.22
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2-(diethylamino)ethyl 4-aminobenzoate
• SMILES: CCN(CC)CCOC(=O)c1ccc(N)cc1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C13H20N2O2.C10H14N5O7P/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h5-8H,3-4,9-10,14H2,1-2H3;2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t;4-,6-,7-,10-/m.1/s1
• InChIKey: MOXPAJFQYXNAJL-LPEHXXKESA-N
• XLogP: -0.10
• TPSA: 241.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	583.54
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2-(diethylamino)ethyl 4-aminobenzoate?

The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2-(diethylamino)ethyl 4-aminobenzoate (CID 24332) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2-(diethylamino)ethyl 4-aminobenzoate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2-(diethylamino)ethyl 4-aminobenzoate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2-(diethylamino)ethyl 4-aminobenzoate is CCN(CC)CCOC(=O)c1ccc(N)cc1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2-(diethylamino)ethyl 4-aminobenzoate?

The InChIKey is MOXPAJFQYXNAJL-LPEHXXKESA-N. The full InChI is InChI=1S/C13H20N2O2.C10H14N5O7P/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h5-8H,3-4,9-10,14H2,1-2H3;2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t;4-,6-,7-,10-/m.1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2-(diethylamino)ethyl 4-aminobenzoate?

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2-(diethylamino)ethyl 4-aminobenzoate has a molecular weight of 583.54 g/mol, XLogP of -0.10, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2-(diethylamino)ethyl 4-aminobenzoate is sourced from PubChem (CID 24332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).