1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(6-naphthalen-1-yloxyhexoxy)phosphoryl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione

C32H43N2O9P — CID 53359961

About 1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(6-naphthalen-1-yloxyhexoxy)phosphoryl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione

1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(6-naphthalen-1-yloxyhexoxy)phosphoryl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione (PubChem CID 53359961) has the molecular formula C32H43N2O9P and a molecular weight of 630.68 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(6-naphthalen-1-yloxyhexoxy)phosphoryl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(6-naphthalen-1-yloxyhexoxy)phosphoryl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
• PubChem CID: 53359961
• Molecular Formula: C32H43N2O9P
• Molecular Weight: 630.68 g/mol
• Exact Mass: 630.27
• IUPAC Name: 1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(6-naphthalen-1-yloxyhexoxy)phosphoryl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](COP(=O)(OCCCCCCOc1cccc3ccccc13)C(C)(C)C)O[C@H]2n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C32H43N2O9P/c1-31(2,3)44(37,39-20-11-7-6-10-19-38-24-16-12-14-22-13-8-9-15-23(22)24)40-21-25-27-28(43-32(4,5)42-27)29(41-25)34-18-17-26(35)33-30(34)36/h8-9,12-18,25,27-29H,6-7,10-11,19-21H2,1-5H3,(H,33,35,36)/t25-,27-,28-,29-,44?/m1/s1
• InChIKey: PVUHYSNKZJFZAP-WZICAWFSSA-N
• XLogP: 5.77
• TPSA: 127.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.68
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(6-naphthalen-1-yloxyhexoxy)phosphoryl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(6-naphthalen-1-yloxyhexoxy)phosphoryl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione (CID 53359961) is 1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(6-naphthalen-1-yloxyhexoxy)phosphoryl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(6-naphthalen-1-yloxyhexoxy)phosphoryl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(6-naphthalen-1-yloxyhexoxy)phosphoryl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COP(=O)(OCCCCCCOc1cccc3ccccc13)C(C)(C)C)O[C@H]2n1ccc(=O)[nH]c1=O.

What is the InChIKey of 1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(6-naphthalen-1-yloxyhexoxy)phosphoryl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione?

The InChIKey is PVUHYSNKZJFZAP-WZICAWFSSA-N. The full InChI is InChI=1S/C32H43N2O9P/c1-31(2,3)44(37,39-20-11-7-6-10-19-38-24-16-12-14-22-13-8-9-15-23(22)24)40-21-25-27-28(43-32(4,5)42-27)29(41-25)34-18-17-26(35)33-30(34)36/h8-9,12-18,25,27-29H,6-7,10-11,19-21H2,1-5H3,(H,33,35,36)/t25-,27-,28-,29-,44?/m1/s1.

What are the key properties of 1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(6-naphthalen-1-yloxyhexoxy)phosphoryl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione?

1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(6-naphthalen-1-yloxyhexoxy)phosphoryl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione has a molecular weight of 630.68 g/mol, XLogP of 5.77, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(6-naphthalen-1-yloxyhexoxy)phosphoryl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 53359961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).