1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)-5-propylpyrimidin-2-one

C34H37N3O6 — CID 87409018

About 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)-5-propylpyrimidin-2-one

1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)-5-propylpyrimidin-2-one (PubChem CID 87409018) has the molecular formula C34H37N3O6 and a molecular weight of 583.69 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)-5-propylpyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)-5-propylpyrimidin-2-one
• PubChem CID: 87409018
• Molecular Formula: C34H37N3O6
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.27
• IUPAC Name: 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)-5-propylpyrimidin-2-one
• SMILES: CCCc1cn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]3OC(C)(C)O[C@H]32)c(=O)nc1NO
• InChI: InChI=1S/C34H37N3O6/c1-4-14-23-21-37(32(38)35-30(23)36-39)31-29-28(42-33(2,3)43-29)27(41-31)22-40-34(24-15-8-5-9-16-24,25-17-10-6-11-18-25)26-19-12-7-13-20-26/h5-13,15-21,27-29,31,39H,4,14,22H2,1-3H3,(H,35,36,38)/t27-,28-,29-,31-/m1/s1
• InChIKey: RURWNVPURYQCSK-BUVRPPHQSA-N
• XLogP: 5.42
• TPSA: 104.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)-5-propylpyrimidin-2-one?

The IUPAC name of 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)-5-propylpyrimidin-2-one (CID 87409018) is 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)-5-propylpyrimidin-2-one.

What is the SMILES notation for 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)-5-propylpyrimidin-2-one?

The canonical SMILES for 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)-5-propylpyrimidin-2-one is CCCc1cn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]3OC(C)(C)O[C@H]32)c(=O)nc1NO.

What is the InChIKey of 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)-5-propylpyrimidin-2-one?

The InChIKey is RURWNVPURYQCSK-BUVRPPHQSA-N. The full InChI is InChI=1S/C34H37N3O6/c1-4-14-23-21-37(32(38)35-30(23)36-39)31-29-28(42-33(2,3)43-29)27(41-31)22-40-34(24-15-8-5-9-16-24,25-17-10-6-11-18-25)26-19-12-7-13-20-26/h5-13,15-21,27-29,31,39H,4,14,22H2,1-3H3,(H,35,36,38)/t27-,28-,29-,31-/m1/s1.

What are the key properties of 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)-5-propylpyrimidin-2-one?

1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)-5-propylpyrimidin-2-one has a molecular weight of 583.69 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)-5-propylpyrimidin-2-one is sourced from PubChem (CID 87409018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).