cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-quinolin-5-yloxyphosphoryl]amino]propanoate

C29H36N7O8P — CID 56932919

About cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-quinolin-5-yloxyphosphoryl]amino]propanoate

cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-quinolin-5-yloxyphosphoryl]amino]propanoate (PubChem CID 56932919) has the molecular formula C29H36N7O8P and a molecular weight of 641.62 g/mol. Its IUPAC name is cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-quinolin-5-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-quinolin-5-yloxyphosphoryl]amino]propanoate
• PubChem CID: 56932919
• Molecular Formula: C29H36N7O8P
• Molecular Weight: 641.62 g/mol
• Exact Mass: 641.24
• IUPAC Name: cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-quinolin-5-yloxyphosphoryl]amino]propanoate
• SMILES: CC(NP(=O)(Oc1cccc2ncccc12)OC(C)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)OC1CCCCC1
• InChI: InChI=1S/C29H36N7O8P/c1-16(29(39)41-18-8-4-3-5-9-18)35-45(40,44-21-12-6-11-20-19(21)10-7-13-31-20)43-17(2)25-23(37)24(38)28(42-25)36-15-34-22-26(30)32-14-33-27(22)36/h6-7,10-18,23-25,28,37-38H,3-5,8-9H2,1-2H3,(H,35,40)(H2,30,32,33)/t16?,17?,23-,24+,25+,28+,45?/m0/s1
• InChIKey: VMUFUTNEPKPGGU-YLHIQCPBSA-N
• XLogP: 3.02
• TPSA: 206.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.62
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-quinolin-5-yloxyphosphoryl]amino]propanoate?

The IUPAC name of cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-quinolin-5-yloxyphosphoryl]amino]propanoate (CID 56932919) is cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-quinolin-5-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-quinolin-5-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-quinolin-5-yloxyphosphoryl]amino]propanoate is CC(NP(=O)(Oc1cccc2ncccc12)OC(C)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)OC1CCCCC1.

What is the InChIKey of cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-quinolin-5-yloxyphosphoryl]amino]propanoate?

The InChIKey is VMUFUTNEPKPGGU-YLHIQCPBSA-N. The full InChI is InChI=1S/C29H36N7O8P/c1-16(29(39)41-18-8-4-3-5-9-18)35-45(40,44-21-12-6-11-20-19(21)10-7-13-31-20)43-17(2)25-23(37)24(38)28(42-25)36-15-34-22-26(30)32-14-33-27(22)36/h6-7,10-18,23-25,28,37-38H,3-5,8-9H2,1-2H3,(H,35,40)(H2,30,32,33)/t16?,17?,23-,24+,25+,28+,45?/m0/s1.

What are the key properties of cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-quinolin-5-yloxyphosphoryl]amino]propanoate?

cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-quinolin-5-yloxyphosphoryl]amino]propanoate has a molecular weight of 641.62 g/mol, XLogP of 3.02, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-quinolin-5-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 56932919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).