2,2-dimethylpropyl 2-[[1-[4-(6-aminopurin-9-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethoxy-phenoxyphosphoryl]methylamino]propanoate

C27H35N6O9P — CID 123305515

About 2,2-dimethylpropyl 2-[[1-[4-(6-aminopurin-9-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethoxy-phenoxyphosphoryl]methylamino]propanoate

2,2-dimethylpropyl 2-[[1-[4-(6-aminopurin-9-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethoxy-phenoxyphosphoryl]methylamino]propanoate (PubChem CID 123305515) has the molecular formula C27H35N6O9P and a molecular weight of 618.58 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[[1-[4-(6-aminopurin-9-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethoxy-phenoxyphosphoryl]methylamino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl 2-[[1-[4-(6-aminopurin-9-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethoxy-phenoxyphosphoryl]methylamino]propanoate
• PubChem CID: 123305515
• Molecular Formula: C27H35N6O9P
• Molecular Weight: 618.58 g/mol
• Exact Mass: 618.22
• IUPAC Name: 2,2-dimethylpropyl 2-[[1-[4-(6-aminopurin-9-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethoxy-phenoxyphosphoryl]methylamino]propanoate
• SMILES: CC(NCP(=O)(Oc1ccccc1)OC(C)C1OC(n2cnc3c(N)ncnc32)C2OC(=O)OC12)C(=O)OCC(C)(C)C
• InChI: InChI=1S/C27H35N6O9P/c1-15(25(34)37-11-27(3,4)5)32-14-43(36,42-17-9-7-6-8-10-17)41-16(2)19-20-21(40-26(35)39-20)24(38-19)33-13-31-18-22(28)29-12-30-23(18)33/h6-10,12-13,15-16,19-21,24,32H,11,14H2,1-5H3,(H2,28,29,30)
• InChIKey: FBKMRPHDRFUNOP-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 188.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.58
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-[[1-[4-(6-aminopurin-9-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethoxy-phenoxyphosphoryl]methylamino]propanoate?

The IUPAC name of 2,2-dimethylpropyl 2-[[1-[4-(6-aminopurin-9-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethoxy-phenoxyphosphoryl]methylamino]propanoate (CID 123305515) is 2,2-dimethylpropyl 2-[[1-[4-(6-aminopurin-9-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethoxy-phenoxyphosphoryl]methylamino]propanoate.

What is the SMILES notation for 2,2-dimethylpropyl 2-[[1-[4-(6-aminopurin-9-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethoxy-phenoxyphosphoryl]methylamino]propanoate?

The canonical SMILES for 2,2-dimethylpropyl 2-[[1-[4-(6-aminopurin-9-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethoxy-phenoxyphosphoryl]methylamino]propanoate is CC(NCP(=O)(Oc1ccccc1)OC(C)C1OC(n2cnc3c(N)ncnc32)C2OC(=O)OC12)C(=O)OCC(C)(C)C.

What is the InChIKey of 2,2-dimethylpropyl 2-[[1-[4-(6-aminopurin-9-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethoxy-phenoxyphosphoryl]methylamino]propanoate?

The InChIKey is FBKMRPHDRFUNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N6O9P/c1-15(25(34)37-11-27(3,4)5)32-14-43(36,42-17-9-7-6-8-10-17)41-16(2)19-20-21(40-26(35)39-20)24(38-19)33-13-31-18-22(28)29-12-30-23(18)33/h6-10,12-13,15-16,19-21,24,32H,11,14H2,1-5H3,(H2,28,29,30).

What are the key properties of 2,2-dimethylpropyl 2-[[1-[4-(6-aminopurin-9-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethoxy-phenoxyphosphoryl]methylamino]propanoate?

2,2-dimethylpropyl 2-[[1-[4-(6-aminopurin-9-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethoxy-phenoxyphosphoryl]methylamino]propanoate has a molecular weight of 618.58 g/mol, XLogP of 3.41, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl 2-[[1-[4-(6-aminopurin-9-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethoxy-phenoxyphosphoryl]methylamino]propanoate is sourced from PubChem (CID 123305515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).