3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate

C21H27N5O11P+ — CID 168957609

About 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate

3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate (PubChem CID 168957609) has the molecular formula C21H27N5O11P+ and a molecular weight of 556.45 g/mol. Its IUPAC name is 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate.

Molecular Properties

• Compound Name: 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
• PubChem CID: 168957609
• Molecular Formula: C21H27N5O11P+
• Molecular Weight: 556.45 g/mol
• Exact Mass: 556.14
• IUPAC Name: 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
• SMILES: Cn1cnc2c1c(=O)n(CCCOC(=O)c1ccc[n+]([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c1)c(=O)n2C
• InChI: InChI=1S/C21H26N5O11P/c1-23-11-22-17-14(23)18(29)26(21(31)24(17)2)7-4-8-35-20(30)12-5-3-6-25(9-12)19-16(28)15(27)13(37-19)10-36-38(32,33)34/h3,5-6,9,11,13,15-16,19,27-28H,4,7-8,10H2,1-2H3,(H-,32,33,34)/p+1/t13-,15-,16-,19-/m1/s1
• InChIKey: ZPJVWFPADLJYOM-NVQRDWNXSA-O
• XLogP: -2.30
• TPSA: 208.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.45
LogP ≤ 5	-2.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate?

The IUPAC name of 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate (CID 168957609) is 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate.

What is the SMILES notation for 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate?

The canonical SMILES for 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate is Cn1cnc2c1c(=O)n(CCCOC(=O)c1ccc[n+]([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c1)c(=O)n2C.

What is the InChIKey of 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate?

The InChIKey is ZPJVWFPADLJYOM-NVQRDWNXSA-O. The full InChI is InChI=1S/C21H26N5O11P/c1-23-11-22-17-14(23)18(29)26(21(31)24(17)2)7-4-8-35-20(30)12-5-3-6-25(9-12)19-16(28)15(27)13(37-19)10-36-38(32,33)34/h3,5-6,9,11,13,15-16,19,27-28H,4,7-8,10H2,1-2H3,(H-,32,33,34)/p+1/t13-,15-,16-,19-/m1/s1.

What are the key properties of 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate?

3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate has a molecular weight of 556.45 g/mol, XLogP of -2.30, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 168957609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).