cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-phenylpropanoate

C35H38ClN6O8P — CID 145410617

About cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-phenylpropanoate

cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-phenylpropanoate (PubChem CID 145410617) has the molecular formula C35H38ClN6O8P and a molecular weight of 737.15 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-phenylpropanoate
• PubChem CID: 145410617
• Molecular Formula: C35H38ClN6O8P
• Molecular Weight: 737.15 g/mol
• Exact Mass: 736.22
• IUPAC Name: cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-phenylpropanoate
• SMILES: Nc1ncnc2c1nc(Cl)n2[C@@H]1O[C@H](COP(=O)(N[C@@H](Cc2ccccc2)C(=O)OC2CCCCC2)Oc2cccc3ccccc23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C35H38ClN6O8P/c36-35-40-28-31(37)38-20-39-32(28)42(35)33-30(44)29(43)27(49-33)19-47-51(46,50-26-17-9-13-22-12-7-8-16-24(22)26)41-25(18-21-10-3-1-4-11-21)34(45)48-23-14-5-2-6-15-23/h1,3-4,7-13,16-17,20,23,25,27,29-30,33,43-44H,2,5-6,14-15,18-19H2,(H,41,46)(H2,37,38,39)/t25-,27+,29-,30-,33+,51?/m0/s1
• InChIKey: ZPGLTAYLAOTZFD-ZUIVQHMLSA-N
• XLogP: 5.11
• TPSA: 193.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.15
LogP ≤ 5	5.11
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 (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-phenylpropanoate?

The IUPAC name of cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-phenylpropanoate (CID 145410617) is cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-phenylpropanoate.

What is the SMILES notation for cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-phenylpropanoate?

The canonical SMILES for cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-phenylpropanoate is Nc1ncnc2c1nc(Cl)n2[C@@H]1O[C@H](COP(=O)(N[C@@H](Cc2ccccc2)C(=O)OC2CCCCC2)Oc2cccc3ccccc23)[C@H](O)[C@@H]1O.

What is the InChIKey of cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-phenylpropanoate?

The InChIKey is ZPGLTAYLAOTZFD-ZUIVQHMLSA-N. The full InChI is InChI=1S/C35H38ClN6O8P/c36-35-40-28-31(37)38-20-39-32(28)42(35)33-30(44)29(43)27(49-33)19-47-51(46,50-26-17-9-13-22-12-7-8-16-24(22)26)41-25(18-21-10-3-1-4-11-21)34(45)48-23-14-5-2-6-15-23/h1,3-4,7-13,16-17,20,23,25,27,29-30,33,43-44H,2,5-6,14-15,18-19H2,(H,41,46)(H2,37,38,39)/t25-,27+,29-,30-,33+,51?/m0/s1.

What are the key properties of cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-phenylpropanoate?

cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-phenylpropanoate has a molecular weight of 737.15 g/mol, XLogP of 5.11, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 145410617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).