ethane;propan-2-yl 2-[[[5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphanyl]amino]butanoate

C24H39FN7O6P — CID 166135818

About ethane;propan-2-yl 2-[[[5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphanyl]amino]butanoate

ethane;propan-2-yl 2-[[[5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphanyl]amino]butanoate (PubChem CID 166135818) has the molecular formula C24H39FN7O6P and a molecular weight of 571.59 g/mol. Its IUPAC name is ethane;propan-2-yl 2-[[[5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphanyl]amino]butanoate.

Molecular Properties

• Compound Name: ethane;propan-2-yl 2-[[[5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphanyl]amino]butanoate
• PubChem CID: 166135818
• Molecular Formula: C24H39FN7O6P
• Molecular Weight: 571.59 g/mol
• Exact Mass: 571.27
• IUPAC Name: ethane;propan-2-yl 2-[[[5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphanyl]amino]butanoate
• SMILES: CC.CCC(NP(COC1C=C(F)C(n2cnc3c(N)ncnc32)O1)NCC(=O)OC(C)C)C(=O)OC(C)C
• InChI: InChI=1S/C22H33FN7O6P.C2H6/c1-6-15(22(32)35-13(4)5)29-37(28-8-16(31)34-12(2)3)11-33-17-7-14(23)21(36-17)30-10-27-18-19(24)25-9-26-20(18)30;1-2/h7,9-10,12-13,15,17,21,28-29H,6,8,11H2,1-5H3,(H2,24,25,26);1-2H3
• InChIKey: ZTLZWJZUMCNRED-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 164.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.59
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;propan-2-yl 2-[[[5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphanyl]amino]butanoate?

The IUPAC name of ethane;propan-2-yl 2-[[[5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphanyl]amino]butanoate (CID 166135818) is ethane;propan-2-yl 2-[[[5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphanyl]amino]butanoate.

What is the SMILES notation for ethane;propan-2-yl 2-[[[5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphanyl]amino]butanoate?

The canonical SMILES for ethane;propan-2-yl 2-[[[5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphanyl]amino]butanoate is CC.CCC(NP(COC1C=C(F)C(n2cnc3c(N)ncnc32)O1)NCC(=O)OC(C)C)C(=O)OC(C)C.

What is the InChIKey of ethane;propan-2-yl 2-[[[5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphanyl]amino]butanoate?

The InChIKey is ZTLZWJZUMCNRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN7O6P.C2H6/c1-6-15(22(32)35-13(4)5)29-37(28-8-16(31)34-12(2)3)11-33-17-7-14(23)21(36-17)30-10-27-18-19(24)25-9-26-20(18)30;1-2/h7,9-10,12-13,15,17,21,28-29H,6,8,11H2,1-5H3,(H2,24,25,26);1-2H3.

What are the key properties of ethane;propan-2-yl 2-[[[5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphanyl]amino]butanoate?

ethane;propan-2-yl 2-[[[5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphanyl]amino]butanoate has a molecular weight of 571.59 g/mol, XLogP of 3.29, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;propan-2-yl 2-[[[5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphanyl]amino]butanoate is sourced from PubChem (CID 166135818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).