2-methoxy-5-methyl-1-[(2R,4S,5S)-4-nitro-5-(trityloxymethyl)oxolan-2-yl]pyrimidin-4-one

C30H29N3O6 — CID 10436927

About 2-methoxy-5-methyl-1-[(2R,4S,5S)-4-nitro-5-(trityloxymethyl)oxolan-2-yl]pyrimidin-4-one

2-methoxy-5-methyl-1-[(2R,4S,5S)-4-nitro-5-(trityloxymethyl)oxolan-2-yl]pyrimidin-4-one (PubChem CID 10436927) has the molecular formula C30H29N3O6 and a molecular weight of 527.58 g/mol. Its IUPAC name is 2-methoxy-5-methyl-1-[(2R,4S,5S)-4-nitro-5-(trityloxymethyl)oxolan-2-yl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-methoxy-5-methyl-1-[(2R,4S,5S)-4-nitro-5-(trityloxymethyl)oxolan-2-yl]pyrimidin-4-one
• PubChem CID: 10436927
• Molecular Formula: C30H29N3O6
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.21
• IUPAC Name: 2-methoxy-5-methyl-1-[(2R,4S,5S)-4-nitro-5-(trityloxymethyl)oxolan-2-yl]pyrimidin-4-one
• SMILES: COc1nc(=O)c(C)cn1[C@H]1C[C@H]([N+](=O)[O-])[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1
• InChI: InChI=1S/C30H29N3O6/c1-21-19-32(29(37-2)31-28(21)34)27-18-25(33(35)36)26(39-27)20-38-30(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,19,25-27H,18,20H2,1-2H3/t25-,26+,27+/m0/s1
• InChIKey: CVOZKLLNLSEDQN-OYUWMTPXSA-N
• XLogP: 4.50
• TPSA: 105.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-methyl-1-[(2R,4S,5S)-4-nitro-5-(trityloxymethyl)oxolan-2-yl]pyrimidin-4-one?

The IUPAC name of 2-methoxy-5-methyl-1-[(2R,4S,5S)-4-nitro-5-(trityloxymethyl)oxolan-2-yl]pyrimidin-4-one (CID 10436927) is 2-methoxy-5-methyl-1-[(2R,4S,5S)-4-nitro-5-(trityloxymethyl)oxolan-2-yl]pyrimidin-4-one.

What is the SMILES notation for 2-methoxy-5-methyl-1-[(2R,4S,5S)-4-nitro-5-(trityloxymethyl)oxolan-2-yl]pyrimidin-4-one?

The canonical SMILES for 2-methoxy-5-methyl-1-[(2R,4S,5S)-4-nitro-5-(trityloxymethyl)oxolan-2-yl]pyrimidin-4-one is COc1nc(=O)c(C)cn1[C@H]1C[C@H]([N+](=O)[O-])[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1.

What is the InChIKey of 2-methoxy-5-methyl-1-[(2R,4S,5S)-4-nitro-5-(trityloxymethyl)oxolan-2-yl]pyrimidin-4-one?

The InChIKey is CVOZKLLNLSEDQN-OYUWMTPXSA-N. The full InChI is InChI=1S/C30H29N3O6/c1-21-19-32(29(37-2)31-28(21)34)27-18-25(33(35)36)26(39-27)20-38-30(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,19,25-27H,18,20H2,1-2H3/t25-,26+,27+/m0/s1.

What are the key properties of 2-methoxy-5-methyl-1-[(2R,4S,5S)-4-nitro-5-(trityloxymethyl)oxolan-2-yl]pyrimidin-4-one?

2-methoxy-5-methyl-1-[(2R,4S,5S)-4-nitro-5-(trityloxymethyl)oxolan-2-yl]pyrimidin-4-one has a molecular weight of 527.58 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-5-methyl-1-[(2R,4S,5S)-4-nitro-5-(trityloxymethyl)oxolan-2-yl]pyrimidin-4-one is sourced from PubChem (CID 10436927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).