4-amino-1-[(2S,4S,5R)-2-[(2,3-dimethoxyphenyl)-diphenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C30H31N3O6 — CID 90410838

About 4-amino-1-[(2S,4S,5R)-2-[(2,3-dimethoxyphenyl)-diphenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2S,4S,5R)-2-[(2,3-dimethoxyphenyl)-diphenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 90410838) has the molecular formula C30H31N3O6 and a molecular weight of 529.59 g/mol. Its IUPAC name is 4-amino-1-[(2S,4S,5R)-2-[(2,3-dimethoxyphenyl)-diphenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2S,4S,5R)-2-[(2,3-dimethoxyphenyl)-diphenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
• PubChem CID: 90410838
• Molecular Formula: C30H31N3O6
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.22
• IUPAC Name: 4-amino-1-[(2S,4S,5R)-2-[(2,3-dimethoxyphenyl)-diphenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
• SMILES: COc1cccc(C(c2ccccc2)(c2ccccc2)[C@]2(n3ccc(N)nc3=O)C[C@H](O)[C@@H](CO)O2)c1OC
• InChI: InChI=1S/C30H31N3O6/c1-37-24-15-9-14-22(27(24)38-2)30(20-10-5-3-6-11-20,21-12-7-4-8-13-21)29(18-23(35)25(19-34)39-29)33-17-16-26(31)32-28(33)36/h3-17,23,25,34-35H,18-19H2,1-2H3,(H2,31,32,36)/t23-,25+,29-/m0/s1
• InChIKey: XYIVDLCOUNMNOB-ZBAJWAEMSA-N
• XLogP: 2.67
• 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	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-amino-1-[(2S,4S,5R)-2-[(2,3-dimethoxyphenyl)-diphenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 90410838) is 4-amino-1-[(2S,4S,5R)-2-[(2,3-dimethoxyphenyl)-diphenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

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

The canonical SMILES for 4-amino-1-[(2S,4S,5R)-2-[(2,3-dimethoxyphenyl)-diphenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is COc1cccc(C(c2ccccc2)(c2ccccc2)[C@]2(n3ccc(N)nc3=O)C[C@H](O)[C@@H](CO)O2)c1OC.

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

The InChIKey is XYIVDLCOUNMNOB-ZBAJWAEMSA-N. The full InChI is InChI=1S/C30H31N3O6/c1-37-24-15-9-14-22(27(24)38-2)30(20-10-5-3-6-11-20,21-12-7-4-8-13-21)29(18-23(35)25(19-34)39-29)33-17-16-26(31)32-28(33)36/h3-17,23,25,34-35H,18-19H2,1-2H3,(H2,31,32,36)/t23-,25+,29-/m0/s1.

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

4-amino-1-[(2S,4S,5R)-2-[(2,3-dimethoxyphenyl)-diphenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 529.59 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2S,4S,5R)-2-[(2,3-dimethoxyphenyl)-diphenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 90410838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).