cyclohexyl 2-[[1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]butanoate

C28H38N5O8P — CID 66804620

About cyclohexyl 2-[[1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]butanoate

cyclohexyl 2-[[1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]butanoate (PubChem CID 66804620) has the molecular formula C28H38N5O8P and a molecular weight of 603.61 g/mol. Its IUPAC name is cyclohexyl 2-[[1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]butanoate.

Molecular Properties

• Compound Name: cyclohexyl 2-[[1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]butanoate
• PubChem CID: 66804620
• Molecular Formula: C28H38N5O8P
• Molecular Weight: 603.61 g/mol
• Exact Mass: 603.25
• IUPAC Name: cyclohexyl 2-[[1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]butanoate
• SMILES: CCC(NP(=O)(Oc1ccccc1)OC(C)[C@H]1O[C@@H](n2cnc3c(C)ncnc32)[C@H](O)[C@@H]1O)C(=O)OC1CCCCC1
• InChI: InChI=1S/C28H38N5O8P/c1-4-21(28(36)38-19-11-7-5-8-12-19)32-42(37,41-20-13-9-6-10-14-20)40-18(3)25-23(34)24(35)27(39-25)33-16-31-22-17(2)29-15-30-26(22)33/h6,9-10,13-16,18-19,21,23-25,27,34-35H,4-5,7-8,11-12H2,1-3H3,(H,32,37)/t18?,21?,23-,24+,25+,27+,42?/m0/s1
• InChIKey: GPROKHNQSCRCLQ-OEOKZDGZSA-N
• XLogP: 3.59
• TPSA: 167.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.61
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
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 cyclohexyl 2-[[1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]butanoate?

The IUPAC name of cyclohexyl 2-[[1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]butanoate (CID 66804620) is cyclohexyl 2-[[1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]butanoate.

What is the SMILES notation for cyclohexyl 2-[[1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]butanoate?

The canonical SMILES for cyclohexyl 2-[[1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]butanoate is CCC(NP(=O)(Oc1ccccc1)OC(C)[C@H]1O[C@@H](n2cnc3c(C)ncnc32)[C@H](O)[C@@H]1O)C(=O)OC1CCCCC1.

What is the InChIKey of cyclohexyl 2-[[1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]butanoate?

The InChIKey is GPROKHNQSCRCLQ-OEOKZDGZSA-N. The full InChI is InChI=1S/C28H38N5O8P/c1-4-21(28(36)38-19-11-7-5-8-12-19)32-42(37,41-20-13-9-6-10-14-20)40-18(3)25-23(34)24(35)27(39-25)33-16-31-22-17(2)29-15-30-26(22)33/h6,9-10,13-16,18-19,21,23-25,27,34-35H,4-5,7-8,11-12H2,1-3H3,(H,32,37)/t18?,21?,23-,24+,25+,27+,42?/m0/s1.

What are the key properties of cyclohexyl 2-[[1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]butanoate?

cyclohexyl 2-[[1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]butanoate has a molecular weight of 603.61 g/mol, XLogP of 3.59, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[[1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]butanoate is sourced from PubChem (CID 66804620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).