2-[7-(1-methoxy-1-oxopropan-2-yl)-3-methyl-2,6-dioxopurin-1-yl]ethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate

C23H28N5O10+ — CID 168957684

About 2-[7-(1-methoxy-1-oxopropan-2-yl)-3-methyl-2,6-dioxopurin-1-yl]ethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate

2-[7-(1-methoxy-1-oxopropan-2-yl)-3-methyl-2,6-dioxopurin-1-yl]ethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate (PubChem CID 168957684) has the molecular formula C23H28N5O10+ and a molecular weight of 534.50 g/mol. Its IUPAC name is 2-[7-(1-methoxy-1-oxopropan-2-yl)-3-methyl-2,6-dioxopurin-1-yl]ethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate.

Molecular Properties

• Compound Name: 2-[7-(1-methoxy-1-oxopropan-2-yl)-3-methyl-2,6-dioxopurin-1-yl]ethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
• PubChem CID: 168957684
• Molecular Formula: C23H28N5O10+
• Molecular Weight: 534.50 g/mol
• Exact Mass: 534.18
• IUPAC Name: 2-[7-(1-methoxy-1-oxopropan-2-yl)-3-methyl-2,6-dioxopurin-1-yl]ethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
• SMILES: COC(=O)C(C)n1cnc2c1c(=O)n(CCOC(=O)c1ccc[n+]([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c1)c(=O)n2C
• InChI: InChI=1S/C23H28N5O10/c1-12(21(33)36-3)28-11-24-18-15(28)19(32)27(23(35)25(18)2)7-8-37-22(34)13-5-4-6-26(9-13)20-17(31)16(30)14(10-29)38-20/h4-6,9,11-12,14,16-17,20,29-31H,7-8,10H2,1-3H3/q+1/t12?,14-,16-,17-,20-/m1/s1
• InChIKey: FNIMPQZJBFAZMV-LUKQQSODSA-N
• XLogP: -2.61
• TPSA: 188.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.50
LogP ≤ 5	-2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1-methoxy-1-oxopropan-2-yl)-3-methyl-2,6-dioxopurin-1-yl]ethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate?

The IUPAC name of 2-[7-(1-methoxy-1-oxopropan-2-yl)-3-methyl-2,6-dioxopurin-1-yl]ethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate (CID 168957684) is 2-[7-(1-methoxy-1-oxopropan-2-yl)-3-methyl-2,6-dioxopurin-1-yl]ethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate.

What is the SMILES notation for 2-[7-(1-methoxy-1-oxopropan-2-yl)-3-methyl-2,6-dioxopurin-1-yl]ethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate?

The canonical SMILES for 2-[7-(1-methoxy-1-oxopropan-2-yl)-3-methyl-2,6-dioxopurin-1-yl]ethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate is COC(=O)C(C)n1cnc2c1c(=O)n(CCOC(=O)c1ccc[n+]([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c1)c(=O)n2C.

What is the InChIKey of 2-[7-(1-methoxy-1-oxopropan-2-yl)-3-methyl-2,6-dioxopurin-1-yl]ethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate?

The InChIKey is FNIMPQZJBFAZMV-LUKQQSODSA-N. The full InChI is InChI=1S/C23H28N5O10/c1-12(21(33)36-3)28-11-24-18-15(28)19(32)27(23(35)25(18)2)7-8-37-22(34)13-5-4-6-26(9-13)20-17(31)16(30)14(10-29)38-20/h4-6,9,11-12,14,16-17,20,29-31H,7-8,10H2,1-3H3/q+1/t12?,14-,16-,17-,20-/m1/s1.

What are the key properties of 2-[7-(1-methoxy-1-oxopropan-2-yl)-3-methyl-2,6-dioxopurin-1-yl]ethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate?

2-[7-(1-methoxy-1-oxopropan-2-yl)-3-methyl-2,6-dioxopurin-1-yl]ethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate has a molecular weight of 534.50 g/mol, XLogP of -2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(1-methoxy-1-oxopropan-2-yl)-3-methyl-2,6-dioxopurin-1-yl]ethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 168957684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).