5-[[2,2-dimethyl-1-[2-nitro-4-[3-(2-oxochromen-7-yl)oxyprop-1-ynyl]phenyl]propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C33H33N3O11 — CID 121268878

About 5-[[2,2-dimethyl-1-[2-nitro-4-[3-(2-oxochromen-7-yl)oxyprop-1-ynyl]phenyl]propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

5-[[2,2-dimethyl-1-[2-nitro-4-[3-(2-oxochromen-7-yl)oxyprop-1-ynyl]phenyl]propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 121268878) has the molecular formula C33H33N3O11 and a molecular weight of 647.64 g/mol. Its IUPAC name is 5-[[2,2-dimethyl-1-[2-nitro-4-[3-(2-oxochromen-7-yl)oxyprop-1-ynyl]phenyl]propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2,2-dimethyl-1-[2-nitro-4-[3-(2-oxochromen-7-yl)oxyprop-1-ynyl]phenyl]propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 121268878
• Molecular Formula: C33H33N3O11
• Molecular Weight: 647.64 g/mol
• Exact Mass: 647.21
• IUPAC Name: 5-[[2,2-dimethyl-1-[2-nitro-4-[3-(2-oxochromen-7-yl)oxyprop-1-ynyl]phenyl]propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: CC(C)(C)C(OCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O)c1ccc(C#CCOc2ccc3ccc(=O)oc3c2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C33H33N3O11/c1-33(2,3)30(45-18-21-16-35(32(41)34-31(21)40)28-15-25(38)27(17-37)46-28)23-10-6-19(13-24(23)36(42)43)5-4-12-44-22-9-7-20-8-11-29(39)47-26(20)14-22/h6-11,13-14,16,25,27-28,30,37-38H,12,15,17-18H2,1-3H3,(H,34,40,41)/t25-,27+,28+,30?/m0/s1
• InChIKey: YUPMZOSJAQGYMY-CTOYKZIUSA-N
• XLogP: 2.93
• TPSA: 196.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.64
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2,2-dimethyl-1-[2-nitro-4-[3-(2-oxochromen-7-yl)oxyprop-1-ynyl]phenyl]propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 5-[[2,2-dimethyl-1-[2-nitro-4-[3-(2-oxochromen-7-yl)oxyprop-1-ynyl]phenyl]propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 121268878) is 5-[[2,2-dimethyl-1-[2-nitro-4-[3-(2-oxochromen-7-yl)oxyprop-1-ynyl]phenyl]propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 5-[[2,2-dimethyl-1-[2-nitro-4-[3-(2-oxochromen-7-yl)oxyprop-1-ynyl]phenyl]propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 5-[[2,2-dimethyl-1-[2-nitro-4-[3-(2-oxochromen-7-yl)oxyprop-1-ynyl]phenyl]propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is CC(C)(C)C(OCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O)c1ccc(C#CCOc2ccc3ccc(=O)oc3c2)cc1[N+](=O)[O-].

What is the InChIKey of 5-[[2,2-dimethyl-1-[2-nitro-4-[3-(2-oxochromen-7-yl)oxyprop-1-ynyl]phenyl]propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is YUPMZOSJAQGYMY-CTOYKZIUSA-N. The full InChI is InChI=1S/C33H33N3O11/c1-33(2,3)30(45-18-21-16-35(32(41)34-31(21)40)28-15-25(38)27(17-37)46-28)23-10-6-19(13-24(23)36(42)43)5-4-12-44-22-9-7-20-8-11-29(39)47-26(20)14-22/h6-11,13-14,16,25,27-28,30,37-38H,12,15,17-18H2,1-3H3,(H,34,40,41)/t25-,27+,28+,30?/m0/s1.

What are the key properties of 5-[[2,2-dimethyl-1-[2-nitro-4-[3-(2-oxochromen-7-yl)oxyprop-1-ynyl]phenyl]propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

5-[[2,2-dimethyl-1-[2-nitro-4-[3-(2-oxochromen-7-yl)oxyprop-1-ynyl]phenyl]propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 647.64 g/mol, XLogP of 2.93, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2,2-dimethyl-1-[2-nitro-4-[3-(2-oxochromen-7-yl)oxyprop-1-ynyl]phenyl]propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 121268878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).