1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxy-2-trityloxolan-2-yl]pyrimidine-2,4-dione

C29H28N2O7 — CID 154452202

About 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxy-2-trityloxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxy-2-trityloxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 154452202) has the molecular formula C29H28N2O7 and a molecular weight of 516.55 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxy-2-trityloxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxy-2-trityloxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 154452202
• Molecular Formula: C29H28N2O7
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.19
• IUPAC Name: 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxy-2-trityloxolan-2-yl]pyrimidine-2,4-dione
• SMILES: CO[C@@]1(O)[C@H](O)[C@@H](CO)O[C@]1(n1ccc(=O)[nH]c1=O)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H28N2O7/c1-37-28(36)25(34)23(19-32)38-29(28,31-18-17-24(33)30-26(31)35)27(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-18,23,25,32,34,36H,19H2,1H3,(H,30,33,35)/t23-,25-,28+,29-/m1/s1
• InChIKey: BAVZSLQQXRYISX-ADTKTOCISA-N
• XLogP: 1.31
• TPSA: 134.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxy-2-trityloxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxy-2-trityloxolan-2-yl]pyrimidine-2,4-dione (CID 154452202) is 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxy-2-trityloxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxy-2-trityloxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxy-2-trityloxolan-2-yl]pyrimidine-2,4-dione is CO[C@@]1(O)[C@H](O)[C@@H](CO)O[C@]1(n1ccc(=O)[nH]c1=O)C(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxy-2-trityloxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is BAVZSLQQXRYISX-ADTKTOCISA-N. The full InChI is InChI=1S/C29H28N2O7/c1-37-28(36)25(34)23(19-32)38-29(28,31-18-17-24(33)30-26(31)35)27(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-18,23,25,32,34,36H,19H2,1H3,(H,30,33,35)/t23-,25-,28+,29-/m1/s1.

What are the key properties of 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxy-2-trityloxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxy-2-trityloxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 516.55 g/mol, XLogP of 1.31, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxy-2-trityloxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 154452202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).