cyclohexyl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C27H36N5O9P — CID 137277836

About cyclohexyl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

cyclohexyl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 137277836) has the molecular formula C27H36N5O9P and a molecular weight of 605.59 g/mol. Its IUPAC name is cyclohexyl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 137277836
• Molecular Formula: C27H36N5O9P
• Molecular Weight: 605.59 g/mol
• Exact Mass: 605.23
• IUPAC Name: cyclohexyl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: Cc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(NC(C)C(=O)OC3CCCCC3)Oc3ccccc3)[C@@H](O)[C@@]2(C)O)c(=O)[nH]1
• InChI: InChI=1S/C27H36N5O9P/c1-16(25(35)39-18-10-6-4-7-11-18)31-42(37,41-19-12-8-5-9-13-19)38-14-20-22(33)27(3,36)26(40-20)32-15-28-21-23(32)29-17(2)30-24(21)34/h5,8-9,12-13,15-16,18,20,22,26,33,36H,4,6-7,10-11,14H2,1-3H3,(H,31,37)(H,29,30,34)/t16?,20-,22-,26-,27-,42?/m1/s1
• InChIKey: ICJHEEWDRJJOBM-GPGVRXEPSA-N
• XLogP: 2.50
• TPSA: 187.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.59
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	4
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-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclohexyl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 137277836) is cyclohexyl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclohexyl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclohexyl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is Cc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(NC(C)C(=O)OC3CCCCC3)Oc3ccccc3)[C@@H](O)[C@@]2(C)O)c(=O)[nH]1.

What is the InChIKey of cyclohexyl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is ICJHEEWDRJJOBM-GPGVRXEPSA-N. The full InChI is InChI=1S/C27H36N5O9P/c1-16(25(35)39-18-10-6-4-7-11-18)31-42(37,41-19-12-8-5-9-13-19)38-14-20-22(33)27(3,36)26(40-20)32-15-28-21-23(32)29-17(2)30-24(21)34/h5,8-9,12-13,15-16,18,20,22,26,33,36H,4,6-7,10-11,14H2,1-3H3,(H,31,37)(H,29,30,34)/t16?,20-,22-,26-,27-,42?/m1/s1.

What are the key properties of cyclohexyl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

cyclohexyl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 605.59 g/mol, XLogP of 2.50, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 137277836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).