1-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4-methoxyphenyl)-diphenylmethoxy]oxan-2-yl]-5-methylpyrimidine-2,4-dione

C31H32N2O8 — CID 10007969

About 1-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4-methoxyphenyl)-diphenylmethoxy]oxan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4-methoxyphenyl)-diphenylmethoxy]oxan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 10007969) has the molecular formula C31H32N2O8 and a molecular weight of 560.60 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4-methoxyphenyl)-diphenylmethoxy]oxan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4-methoxyphenyl)-diphenylmethoxy]oxan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 10007969
• Molecular Formula: C31H32N2O8
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.22
• IUPAC Name: 1-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4-methoxyphenyl)-diphenylmethoxy]oxan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: COc1ccc(C(O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2n2cc(C)c(=O)[nH]c2=O)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C31H32N2O8/c1-19-17-33(30(38)32-28(19)37)29-27(26(36)25(35)24(18-34)40-29)41-31(20-9-5-3-6-10-20,21-11-7-4-8-12-21)22-13-15-23(39-2)16-14-22/h3-17,24-27,29,34-36H,18H2,1-2H3,(H,32,37,38)/t24-,25+,26+,27-,29-/m1/s1
• InChIKey: HHILWJWXJXGEEG-YDDKNALCSA-N
• XLogP: 1.84
• TPSA: 143.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	4
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 1-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4-methoxyphenyl)-diphenylmethoxy]oxan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4-methoxyphenyl)-diphenylmethoxy]oxan-2-yl]-5-methylpyrimidine-2,4-dione (CID 10007969) is 1-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4-methoxyphenyl)-diphenylmethoxy]oxan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4-methoxyphenyl)-diphenylmethoxy]oxan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4-methoxyphenyl)-diphenylmethoxy]oxan-2-yl]-5-methylpyrimidine-2,4-dione is COc1ccc(C(O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2n2cc(C)c(=O)[nH]c2=O)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4-methoxyphenyl)-diphenylmethoxy]oxan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is HHILWJWXJXGEEG-YDDKNALCSA-N. The full InChI is InChI=1S/C31H32N2O8/c1-19-17-33(30(38)32-28(19)37)29-27(26(36)25(35)24(18-34)40-29)41-31(20-9-5-3-6-10-20,21-11-7-4-8-12-21)22-13-15-23(39-2)16-14-22/h3-17,24-27,29,34-36H,18H2,1-2H3,(H,32,37,38)/t24-,25+,26+,27-,29-/m1/s1.

What are the key properties of 1-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4-methoxyphenyl)-diphenylmethoxy]oxan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4-methoxyphenyl)-diphenylmethoxy]oxan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 560.60 g/mol, XLogP of 1.84, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4-methoxyphenyl)-diphenylmethoxy]oxan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 10007969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).