[2,2-dimethylpropanoyloxymethoxy-[[1-[[2-(propan-2-ylamino)purin-9-yl]methyl]cyclopropyl]oxymethyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate

C25H40N5O8P — CID 11330557

About [2,2-dimethylpropanoyloxymethoxy-[[1-[[2-(propan-2-ylamino)purin-9-yl]methyl]cyclopropyl]oxymethyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate

[2,2-dimethylpropanoyloxymethoxy-[[1-[[2-(propan-2-ylamino)purin-9-yl]methyl]cyclopropyl]oxymethyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 11330557) has the molecular formula C25H40N5O8P and a molecular weight of 569.60 g/mol. Its IUPAC name is [2,2-dimethylpropanoyloxymethoxy-[[1-[[2-(propan-2-ylamino)purin-9-yl]methyl]cyclopropyl]oxymethyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2,2-dimethylpropanoyloxymethoxy-[[1-[[2-(propan-2-ylamino)purin-9-yl]methyl]cyclopropyl]oxymethyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 11330557
• Molecular Formula: C25H40N5O8P
• Molecular Weight: 569.60 g/mol
• Exact Mass: 569.26
• IUPAC Name: [2,2-dimethylpropanoyloxymethoxy-[[1-[[2-(propan-2-ylamino)purin-9-yl]methyl]cyclopropyl]oxymethyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CC(C)Nc1ncc2ncn(CC3(OCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)CC3)c2n1
• InChI: InChI=1S/C25H40N5O8P/c1-17(2)28-22-26-11-18-19(29-22)30(13-27-18)12-25(9-10-25)36-16-39(33,37-14-34-20(31)23(3,4)5)38-15-35-21(32)24(6,7)8/h11,13,17H,9-10,12,14-16H2,1-8H3,(H,26,28,29)
• InChIKey: YNYPCVWQCRTCEA-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 152.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.60
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethylpropanoyloxymethoxy-[[1-[[2-(propan-2-ylamino)purin-9-yl]methyl]cyclopropyl]oxymethyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [2,2-dimethylpropanoyloxymethoxy-[[1-[[2-(propan-2-ylamino)purin-9-yl]methyl]cyclopropyl]oxymethyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 11330557) is [2,2-dimethylpropanoyloxymethoxy-[[1-[[2-(propan-2-ylamino)purin-9-yl]methyl]cyclopropyl]oxymethyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [2,2-dimethylpropanoyloxymethoxy-[[1-[[2-(propan-2-ylamino)purin-9-yl]methyl]cyclopropyl]oxymethyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [2,2-dimethylpropanoyloxymethoxy-[[1-[[2-(propan-2-ylamino)purin-9-yl]methyl]cyclopropyl]oxymethyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)Nc1ncc2ncn(CC3(OCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)CC3)c2n1.

What is the InChIKey of [2,2-dimethylpropanoyloxymethoxy-[[1-[[2-(propan-2-ylamino)purin-9-yl]methyl]cyclopropyl]oxymethyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is YNYPCVWQCRTCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N5O8P/c1-17(2)28-22-26-11-18-19(29-22)30(13-27-18)12-25(9-10-25)36-16-39(33,37-14-34-20(31)23(3,4)5)38-15-35-21(32)24(6,7)8/h11,13,17H,9-10,12,14-16H2,1-8H3,(H,26,28,29).

What are the key properties of [2,2-dimethylpropanoyloxymethoxy-[[1-[[2-(propan-2-ylamino)purin-9-yl]methyl]cyclopropyl]oxymethyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

[2,2-dimethylpropanoyloxymethoxy-[[1-[[2-(propan-2-ylamino)purin-9-yl]methyl]cyclopropyl]oxymethyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 569.60 g/mol, XLogP of 4.47, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-dimethylpropanoyloxymethoxy-[[1-[[2-(propan-2-ylamino)purin-9-yl]methyl]cyclopropyl]oxymethyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11330557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).