2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethylphenyl)-1H-purin-6-one;phosphoric acid

C18H24N5O9P — CID 136511192

About 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethylphenyl)-1H-purin-6-one;phosphoric acid

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethylphenyl)-1H-purin-6-one;phosphoric acid (PubChem CID 136511192) has the molecular formula C18H24N5O9P and a molecular weight of 485.39 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethylphenyl)-1H-purin-6-one;phosphoric acid.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethylphenyl)-1H-purin-6-one;phosphoric acid
• PubChem CID: 136511192
• Molecular Formula: C18H24N5O9P
• Molecular Weight: 485.39 g/mol
• Exact Mass: 485.13
• IUPAC Name: 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethylphenyl)-1H-purin-6-one;phosphoric acid
• SMILES: CCc1ccc(-c2nc3c(=O)[nH]c(N)nc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1.O=P(O)(O)O
• InChI: InChI=1S/C18H21N5O5.H3O4P/c1-2-8-3-5-9(6-4-8)14-20-11-15(21-18(19)22-16(11)27)23(14)17-13(26)12(25)10(7-24)28-17;1-5(2,3)4/h3-6,10,12-13,17,24-26H,2,7H2,1H3,(H3,19,21,22,27);(H3,1,2,3,4)/t10-,12-,13-,17-;/m1./s1
• InChIKey: UVHFUTCRNPQIJC-FKVBDRBCSA-N
• XLogP: -1.39
• TPSA: 237.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.39
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	8
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 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethylphenyl)-1H-purin-6-one;phosphoric acid?

The IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethylphenyl)-1H-purin-6-one;phosphoric acid (CID 136511192) is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethylphenyl)-1H-purin-6-one;phosphoric acid.

What is the SMILES notation for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethylphenyl)-1H-purin-6-one;phosphoric acid?

The canonical SMILES for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethylphenyl)-1H-purin-6-one;phosphoric acid is CCc1ccc(-c2nc3c(=O)[nH]c(N)nc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1.O=P(O)(O)O.

What is the InChIKey of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethylphenyl)-1H-purin-6-one;phosphoric acid?

The InChIKey is UVHFUTCRNPQIJC-FKVBDRBCSA-N. The full InChI is InChI=1S/C18H21N5O5.H3O4P/c1-2-8-3-5-9(6-4-8)14-20-11-15(21-18(19)22-16(11)27)23(14)17-13(26)12(25)10(7-24)28-17;1-5(2,3)4/h3-6,10,12-13,17,24-26H,2,7H2,1H3,(H3,19,21,22,27);(H3,1,2,3,4)/t10-,12-,13-,17-;/m1./s1.

What are the key properties of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethylphenyl)-1H-purin-6-one;phosphoric acid?

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethylphenyl)-1H-purin-6-one;phosphoric acid has a molecular weight of 485.39 g/mol, XLogP of -1.39, 4 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethylphenyl)-1H-purin-6-one;phosphoric acid is sourced from PubChem (CID 136511192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).