cyclohexyl 2-[[1-[5-(7-amino-6-ethylimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphanyl]amino]-4-methylsulfanylbutanoate

C31H44N5O7PS — CID 123210658

About cyclohexyl 2-[[1-[5-(7-amino-6-ethylimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphanyl]amino]-4-methylsulfanylbutanoate

cyclohexyl 2-[[1-[5-(7-amino-6-ethylimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphanyl]amino]-4-methylsulfanylbutanoate (PubChem CID 123210658) has the molecular formula C31H44N5O7PS and a molecular weight of 661.76 g/mol. Its IUPAC name is cyclohexyl 2-[[1-[5-(7-amino-6-ethylimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphanyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: cyclohexyl 2-[[1-[5-(7-amino-6-ethylimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphanyl]amino]-4-methylsulfanylbutanoate
• PubChem CID: 123210658
• Molecular Formula: C31H44N5O7PS
• Molecular Weight: 661.76 g/mol
• Exact Mass: 661.27
• IUPAC Name: cyclohexyl 2-[[1-[5-(7-amino-6-ethylimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphanyl]amino]-4-methylsulfanylbutanoate
• SMILES: CCc1cnc2c(ncn2C2OC(C(C)OP(NC(CCSC)C(=O)OC3CCCCC3)Oc3ccccc3)C(O)C2O)c1N
• InChI: InChI=1S/C31H44N5O7PS/c1-4-20-17-33-29-25(24(20)32)34-18-36(29)30-27(38)26(37)28(41-30)19(2)42-44(43-22-13-9-6-10-14-22)35-23(15-16-45-3)31(39)40-21-11-7-5-8-12-21/h6,9-10,13-14,17-19,21,23,26-28,30,35,37-38H,4-5,7-8,11-12,15-16H2,1-3H3,(H2,32,33)
• InChIKey: HATZZKKMWPNILH-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 163.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.76
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	4
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 cyclohexyl 2-[[1-[5-(7-amino-6-ethylimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphanyl]amino]-4-methylsulfanylbutanoate?

The IUPAC name of cyclohexyl 2-[[1-[5-(7-amino-6-ethylimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphanyl]amino]-4-methylsulfanylbutanoate (CID 123210658) is cyclohexyl 2-[[1-[5-(7-amino-6-ethylimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphanyl]amino]-4-methylsulfanylbutanoate.

What is the SMILES notation for cyclohexyl 2-[[1-[5-(7-amino-6-ethylimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphanyl]amino]-4-methylsulfanylbutanoate?

The canonical SMILES for cyclohexyl 2-[[1-[5-(7-amino-6-ethylimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphanyl]amino]-4-methylsulfanylbutanoate is CCc1cnc2c(ncn2C2OC(C(C)OP(NC(CCSC)C(=O)OC3CCCCC3)Oc3ccccc3)C(O)C2O)c1N.

What is the InChIKey of cyclohexyl 2-[[1-[5-(7-amino-6-ethylimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphanyl]amino]-4-methylsulfanylbutanoate?

The InChIKey is HATZZKKMWPNILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N5O7PS/c1-4-20-17-33-29-25(24(20)32)34-18-36(29)30-27(38)26(37)28(41-30)19(2)42-44(43-22-13-9-6-10-14-22)35-23(15-16-45-3)31(39)40-21-11-7-5-8-12-21/h6,9-10,13-14,17-19,21,23,26-28,30,35,37-38H,4-5,7-8,11-12,15-16H2,1-3H3,(H2,32,33).

What are the key properties of cyclohexyl 2-[[1-[5-(7-amino-6-ethylimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphanyl]amino]-4-methylsulfanylbutanoate?

cyclohexyl 2-[[1-[5-(7-amino-6-ethylimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphanyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 661.76 g/mol, XLogP of 4.49, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[[1-[5-(7-amino-6-ethylimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphanyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 123210658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).