ethane;methyl 1-[[[5-(2-amino-6-methylsulfanylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphanyl]amino]cyclobutane-1-carboxylate

C27H39N6O5PS — CID 143327275

About ethane;methyl 1-[[[5-(2-amino-6-methylsulfanylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphanyl]amino]cyclobutane-1-carboxylate

ethane;methyl 1-[[[5-(2-amino-6-methylsulfanylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphanyl]amino]cyclobutane-1-carboxylate (PubChem CID 143327275) has the molecular formula C27H39N6O5PS and a molecular weight of 590.69 g/mol. Its IUPAC name is ethane;methyl 1-[[[5-(2-amino-6-methylsulfanylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphanyl]amino]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: ethane;methyl 1-[[[5-(2-amino-6-methylsulfanylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphanyl]amino]cyclobutane-1-carboxylate
• PubChem CID: 143327275
• Molecular Formula: C27H39N6O5PS
• Molecular Weight: 590.69 g/mol
• Exact Mass: 590.24
• IUPAC Name: ethane;methyl 1-[[[5-(2-amino-6-methylsulfanylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphanyl]amino]cyclobutane-1-carboxylate
• SMILES: CC.COC(=O)C1(NP(OCC2CC(C)C(n3cnc4c(SC)nc(N)nc43)O2)Oc2ccc(C)cc2)CCC1
• InChI: InChI=1S/C25H33N6O5PS.C2H6/c1-15-6-8-17(9-7-15)36-37(30-25(10-5-11-25)23(32)33-3)34-13-18-12-16(2)22(35-18)31-14-27-19-20(31)28-24(26)29-21(19)38-4;1-2/h6-9,14,16,18,22,30H,5,10-13H2,1-4H3,(H2,26,28,29);1-2H3
• InChIKey: VZIZPIHXAKBXCV-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 135.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	590.69
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 1-[[[5-(2-amino-6-methylsulfanylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphanyl]amino]cyclobutane-1-carboxylate?

The IUPAC name of ethane;methyl 1-[[[5-(2-amino-6-methylsulfanylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphanyl]amino]cyclobutane-1-carboxylate (CID 143327275) is ethane;methyl 1-[[[5-(2-amino-6-methylsulfanylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphanyl]amino]cyclobutane-1-carboxylate.

What is the SMILES notation for ethane;methyl 1-[[[5-(2-amino-6-methylsulfanylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphanyl]amino]cyclobutane-1-carboxylate?

The canonical SMILES for ethane;methyl 1-[[[5-(2-amino-6-methylsulfanylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphanyl]amino]cyclobutane-1-carboxylate is CC.COC(=O)C1(NP(OCC2CC(C)C(n3cnc4c(SC)nc(N)nc43)O2)Oc2ccc(C)cc2)CCC1.

What is the InChIKey of ethane;methyl 1-[[[5-(2-amino-6-methylsulfanylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphanyl]amino]cyclobutane-1-carboxylate?

The InChIKey is VZIZPIHXAKBXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N6O5PS.C2H6/c1-15-6-8-17(9-7-15)36-37(30-25(10-5-11-25)23(32)33-3)34-13-18-12-16(2)22(35-18)31-14-27-19-20(31)28-24(26)29-21(19)38-4;1-2/h6-9,14,16,18,22,30H,5,10-13H2,1-4H3,(H2,26,28,29);1-2H3.

What are the key properties of ethane;methyl 1-[[[5-(2-amino-6-methylsulfanylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphanyl]amino]cyclobutane-1-carboxylate?

ethane;methyl 1-[[[5-(2-amino-6-methylsulfanylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphanyl]amino]cyclobutane-1-carboxylate has a molecular weight of 590.69 g/mol, XLogP of 5.40, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 1-[[[5-(2-amino-6-methylsulfanylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphanyl]amino]cyclobutane-1-carboxylate is sourced from PubChem (CID 143327275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).