1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-3-pent-4-ynylpyrimidine-2,4-dione

C35H36N2O7 — CID 91201192

About 1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-3-pent-4-ynylpyrimidine-2,4-dione

1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-3-pent-4-ynylpyrimidine-2,4-dione (PubChem CID 91201192) has the molecular formula C35H36N2O7 and a molecular weight of 596.68 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-3-pent-4-ynylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-3-pent-4-ynylpyrimidine-2,4-dione
• PubChem CID: 91201192
• Molecular Formula: C35H36N2O7
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.25
• IUPAC Name: 1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-3-pent-4-ynylpyrimidine-2,4-dione
• SMILES: C#CCCCn1c(=O)ccn([C@H]2C[C@@H](O)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c1=O
• InChI: InChI=1S/C35H36N2O7/c1-4-5-9-21-36-32(39)20-22-37(34(36)40)33-23-30(38)31(44-33)24-43-35(25-10-7-6-8-11-25,26-12-16-28(41-2)17-13-26)27-14-18-29(42-3)19-15-27/h1,6-8,10-20,22,30-31,33,38H,5,9,21,23-24H2,2-3H3/t30-,31-,33-/m1/s1
• InChIKey: XGOCAJQWGIVAEQ-FMPXFOGJSA-N
• XLogP: 4.10
• TPSA: 101.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-3-pent-4-ynylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-3-pent-4-ynylpyrimidine-2,4-dione (CID 91201192) is 1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-3-pent-4-ynylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-3-pent-4-ynylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-3-pent-4-ynylpyrimidine-2,4-dione is C#CCCCn1c(=O)ccn([C@H]2C[C@@H](O)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c1=O.

What is the InChIKey of 1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-3-pent-4-ynylpyrimidine-2,4-dione?

The InChIKey is XGOCAJQWGIVAEQ-FMPXFOGJSA-N. The full InChI is InChI=1S/C35H36N2O7/c1-4-5-9-21-36-32(39)20-22-37(34(36)40)33-23-30(38)31(44-33)24-43-35(25-10-7-6-8-11-25,26-12-16-28(41-2)17-13-26)27-14-18-29(42-3)19-15-27/h1,6-8,10-20,22,30-31,33,38H,5,9,21,23-24H2,2-3H3/t30-,31-,33-/m1/s1.

What are the key properties of 1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-3-pent-4-ynylpyrimidine-2,4-dione?

1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-3-pent-4-ynylpyrimidine-2,4-dione has a molecular weight of 596.68 g/mol, XLogP of 4.10, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-3-pent-4-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 91201192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).