N-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-N-methylpyrene-1-carboxamide

C27H23N3O7 — CID 123296138

About N-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-N-methylpyrene-1-carboxamide

N-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-N-methylpyrene-1-carboxamide (PubChem CID 123296138) has the molecular formula C27H23N3O7 and a molecular weight of 501.50 g/mol. Its IUPAC name is N-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-N-methylpyrene-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-N-methylpyrene-1-carboxamide
• PubChem CID: 123296138
• Molecular Formula: C27H23N3O7
• Molecular Weight: 501.50 g/mol
• Exact Mass: 501.15
• IUPAC Name: N-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-N-methylpyrene-1-carboxamide
• SMILES: CN(C(=O)c1ccc2ccc3cccc4ccc1c2c34)[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C27H23N3O7/c1-29(27(36)23(33)19(13-31)37-25(27)30-12-11-20(32)28-26(30)35)24(34)18-10-8-16-6-5-14-3-2-4-15-7-9-17(18)22(16)21(14)15/h2-12,19,23,25,31,33,36H,13H2,1H3,(H,28,32,35)/t19-,23-,25-,27-/m1/s1
• InChIKey: MZGNMAPZBSYQKU-GGYRDWNHSA-N
• XLogP: 1.15
• TPSA: 145.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.50
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-N-methylpyrene-1-carboxamide?

The IUPAC name of N-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-N-methylpyrene-1-carboxamide (CID 123296138) is N-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-N-methylpyrene-1-carboxamide.

What is the SMILES notation for N-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-N-methylpyrene-1-carboxamide?

The canonical SMILES for N-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-N-methylpyrene-1-carboxamide is CN(C(=O)c1ccc2ccc3cccc4ccc1c2c34)[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of N-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-N-methylpyrene-1-carboxamide?

The InChIKey is MZGNMAPZBSYQKU-GGYRDWNHSA-N. The full InChI is InChI=1S/C27H23N3O7/c1-29(27(36)23(33)19(13-31)37-25(27)30-12-11-20(32)28-26(30)35)24(34)18-10-8-16-6-5-14-3-2-4-15-7-9-17(18)22(16)21(14)15/h2-12,19,23,25,31,33,36H,13H2,1H3,(H,28,32,35)/t19-,23-,25-,27-/m1/s1.

What are the key properties of N-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-N-methylpyrene-1-carboxamide?

N-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-N-methylpyrene-1-carboxamide has a molecular weight of 501.50 g/mol, XLogP of 1.15, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-N-methylpyrene-1-carboxamide is sourced from PubChem (CID 123296138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).