[3-[2-[1-(6-aminopurin-9-yl)propan-2-yloxy]ethyl]-2-oxabicyclo[1.1.0]butan-1-yl]oxymethyl propan-2-yl carbonate

C18H25N5O6 — CID 123767748

About [3-[2-[1-(6-aminopurin-9-yl)propan-2-yloxy]ethyl]-2-oxabicyclo[1.1.0]butan-1-yl]oxymethyl propan-2-yl carbonate

[3-[2-[1-(6-aminopurin-9-yl)propan-2-yloxy]ethyl]-2-oxabicyclo[1.1.0]butan-1-yl]oxymethyl propan-2-yl carbonate (PubChem CID 123767748) has the molecular formula C18H25N5O6 and a molecular weight of 407.43 g/mol. Its IUPAC name is [3-[2-[1-(6-aminopurin-9-yl)propan-2-yloxy]ethyl]-2-oxabicyclo[1.1.0]butan-1-yl]oxymethyl propan-2-yl carbonate.

Molecular Properties

• Compound Name: [3-[2-[1-(6-aminopurin-9-yl)propan-2-yloxy]ethyl]-2-oxabicyclo[1.1.0]butan-1-yl]oxymethyl propan-2-yl carbonate
• PubChem CID: 123767748
• Molecular Formula: C18H25N5O6
• Molecular Weight: 407.43 g/mol
• Exact Mass: 407.18
• IUPAC Name: [3-[2-[1-(6-aminopurin-9-yl)propan-2-yloxy]ethyl]-2-oxabicyclo[1.1.0]butan-1-yl]oxymethyl propan-2-yl carbonate
• SMILES: CC(C)OC(=O)OCOC12CC1(CCOC(C)Cn1cnc3c(N)ncnc31)O2
• InChI: InChI=1S/C18H25N5O6/c1-11(2)28-16(24)26-10-27-18-7-17(18,29-18)4-5-25-12(3)6-23-9-22-13-14(19)20-8-21-15(13)23/h8-9,11-12H,4-7,10H2,1-3H3,(H2,19,20,21)
• InChIKey: XZIAQVVPPRJXAJ-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 136.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.43
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[1-(6-aminopurin-9-yl)propan-2-yloxy]ethyl]-2-oxabicyclo[1.1.0]butan-1-yl]oxymethyl propan-2-yl carbonate?

The IUPAC name of [3-[2-[1-(6-aminopurin-9-yl)propan-2-yloxy]ethyl]-2-oxabicyclo[1.1.0]butan-1-yl]oxymethyl propan-2-yl carbonate (CID 123767748) is [3-[2-[1-(6-aminopurin-9-yl)propan-2-yloxy]ethyl]-2-oxabicyclo[1.1.0]butan-1-yl]oxymethyl propan-2-yl carbonate.

What is the SMILES notation for [3-[2-[1-(6-aminopurin-9-yl)propan-2-yloxy]ethyl]-2-oxabicyclo[1.1.0]butan-1-yl]oxymethyl propan-2-yl carbonate?

The canonical SMILES for [3-[2-[1-(6-aminopurin-9-yl)propan-2-yloxy]ethyl]-2-oxabicyclo[1.1.0]butan-1-yl]oxymethyl propan-2-yl carbonate is CC(C)OC(=O)OCOC12CC1(CCOC(C)Cn1cnc3c(N)ncnc31)O2.

What is the InChIKey of [3-[2-[1-(6-aminopurin-9-yl)propan-2-yloxy]ethyl]-2-oxabicyclo[1.1.0]butan-1-yl]oxymethyl propan-2-yl carbonate?

The InChIKey is XZIAQVVPPRJXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O6/c1-11(2)28-16(24)26-10-27-18-7-17(18,29-18)4-5-25-12(3)6-23-9-22-13-14(19)20-8-21-15(13)23/h8-9,11-12H,4-7,10H2,1-3H3,(H2,19,20,21).

What are the key properties of [3-[2-[1-(6-aminopurin-9-yl)propan-2-yloxy]ethyl]-2-oxabicyclo[1.1.0]butan-1-yl]oxymethyl propan-2-yl carbonate?

[3-[2-[1-(6-aminopurin-9-yl)propan-2-yloxy]ethyl]-2-oxabicyclo[1.1.0]butan-1-yl]oxymethyl propan-2-yl carbonate has a molecular weight of 407.43 g/mol, XLogP of 1.61, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[1-(6-aminopurin-9-yl)propan-2-yloxy]ethyl]-2-oxabicyclo[1.1.0]butan-1-yl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 123767748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).