4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethoxy-2-trityloxolan-2-yl]pyrimidin-2-one

C30H31N3O6 — CID 67768360

About 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethoxy-2-trityloxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethoxy-2-trityloxolan-2-yl]pyrimidin-2-one (PubChem CID 67768360) has the molecular formula C30H31N3O6 and a molecular weight of 529.59 g/mol. Its IUPAC name is 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethoxy-2-trityloxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethoxy-2-trityloxolan-2-yl]pyrimidin-2-one
• PubChem CID: 67768360
• Molecular Formula: C30H31N3O6
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.22
• IUPAC Name: 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethoxy-2-trityloxolan-2-yl]pyrimidin-2-one
• SMILES: COC1(OC)[C@H](O)[C@@H](CO)O[C@]1(n1ccc(N)nc1=O)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H31N3O6/c1-37-29(38-2)26(35)24(20-34)39-30(29,33-19-18-25(31)32-27(33)36)28(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-19,24,26,34-35H,20H2,1-2H3,(H2,31,32,36)/t24-,26-,30-/m1/s1
• InChIKey: IHJBDPILDXTHTI-DHDFKREGSA-N
• XLogP: 2.25
• TPSA: 129.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethoxy-2-trityloxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethoxy-2-trityloxolan-2-yl]pyrimidin-2-one (CID 67768360) is 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethoxy-2-trityloxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethoxy-2-trityloxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethoxy-2-trityloxolan-2-yl]pyrimidin-2-one is COC1(OC)[C@H](O)[C@@H](CO)O[C@]1(n1ccc(N)nc1=O)C(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethoxy-2-trityloxolan-2-yl]pyrimidin-2-one?

The InChIKey is IHJBDPILDXTHTI-DHDFKREGSA-N. The full InChI is InChI=1S/C30H31N3O6/c1-37-29(38-2)26(35)24(20-34)39-30(29,33-19-18-25(31)32-27(33)36)28(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-19,24,26,34-35H,20H2,1-2H3,(H2,31,32,36)/t24-,26-,30-/m1/s1.

What are the key properties of 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethoxy-2-trityloxolan-2-yl]pyrimidin-2-one?

4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethoxy-2-trityloxolan-2-yl]pyrimidin-2-one has a molecular weight of 529.59 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethoxy-2-trityloxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 67768360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).