N-[6-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hex-5-ynyl]butanamide;4-methylpyrene

C36H39N3O6 — CID 121487437

About N-[6-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hex-5-ynyl]butanamide;4-methylpyrene

N-[6-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hex-5-ynyl]butanamide;4-methylpyrene (PubChem CID 121487437) has the molecular formula C36H39N3O6 and a molecular weight of 609.72 g/mol. Its IUPAC name is N-[6-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hex-5-ynyl]butanamide;4-methylpyrene.

Molecular Properties

• Compound Name: N-[6-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hex-5-ynyl]butanamide;4-methylpyrene
• PubChem CID: 121487437
• Molecular Formula: C36H39N3O6
• Molecular Weight: 609.72 g/mol
• Exact Mass: 609.28
• IUPAC Name: N-[6-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hex-5-ynyl]butanamide;4-methylpyrene
• SMILES: CCCC(=O)NCCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O.Cc1cc2cccc3ccc4cccc1c4c32
• InChI: InChI=1S/C19H27N3O6.C17H12/c1-2-7-16(25)20-9-6-4-3-5-8-13-11-22(19(27)21-18(13)26)17-10-14(24)15(12-23)28-17;1-11-10-14-6-2-4-12-8-9-13-5-3-7-15(11)17(13)16(12)14/h11,14-15,17,23-24H,2-4,6-7,9-10,12H2,1H3,(H,20,25)(H,21,26,27);2-10H,1H3/t14-,15+,17+;/m0./s1
• InChIKey: MQILRWVDLNMWRL-FFMLRVAQSA-N
• XLogP: 4.51
• TPSA: 133.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.72
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hex-5-ynyl]butanamide;4-methylpyrene?

The IUPAC name of N-[6-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hex-5-ynyl]butanamide;4-methylpyrene (CID 121487437) is N-[6-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hex-5-ynyl]butanamide;4-methylpyrene.

What is the SMILES notation for N-[6-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hex-5-ynyl]butanamide;4-methylpyrene?

The canonical SMILES for N-[6-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hex-5-ynyl]butanamide;4-methylpyrene is CCCC(=O)NCCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O.Cc1cc2cccc3ccc4cccc1c4c32.

What is the InChIKey of N-[6-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hex-5-ynyl]butanamide;4-methylpyrene?

The InChIKey is MQILRWVDLNMWRL-FFMLRVAQSA-N. The full InChI is InChI=1S/C19H27N3O6.C17H12/c1-2-7-16(25)20-9-6-4-3-5-8-13-11-22(19(27)21-18(13)26)17-10-14(24)15(12-23)28-17;1-11-10-14-6-2-4-12-8-9-13-5-3-7-15(11)17(13)16(12)14/h11,14-15,17,23-24H,2-4,6-7,9-10,12H2,1H3,(H,20,25)(H,21,26,27);2-10H,1H3/t14-,15+,17+;/m0./s1.

What are the key properties of N-[6-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hex-5-ynyl]butanamide;4-methylpyrene?

N-[6-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hex-5-ynyl]butanamide;4-methylpyrene has a molecular weight of 609.72 g/mol, XLogP of 4.51, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hex-5-ynyl]butanamide;4-methylpyrene is sourced from PubChem (CID 121487437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).