cyclohexyl 2-[[[(2S,3S,4S,5S)-5-(4-ethoxy-2-formamido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,3-difluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C30H38F2N5O9P — CID 123971905

About cyclohexyl 2-[[[(2S,3S,4S,5S)-5-(4-ethoxy-2-formamido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,3-difluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

cyclohexyl 2-[[[(2S,3S,4S,5S)-5-(4-ethoxy-2-formamido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,3-difluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 123971905) has the molecular formula C30H38F2N5O9P and a molecular weight of 681.63 g/mol. Its IUPAC name is cyclohexyl 2-[[[(2S,3S,4S,5S)-5-(4-ethoxy-2-formamido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,3-difluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl 2-[[[(2S,3S,4S,5S)-5-(4-ethoxy-2-formamido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,3-difluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 123971905
• Molecular Formula: C30H38F2N5O9P
• Molecular Weight: 681.63 g/mol
• Exact Mass: 681.24
• IUPAC Name: cyclohexyl 2-[[[(2S,3S,4S,5S)-5-(4-ethoxy-2-formamido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,3-difluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOc1nc(NC=O)nc2c([C@@H]3O[C@](F)(COP(=O)(NC(C)C(=O)OC4CCCCC4)Oc4ccccc4)[C@@H](F)[C@@]3(C)O)c[nH]c12
• InChI: InChI=1S/C30H38F2N5O9P/c1-4-42-25-23-22(35-28(36-25)34-17-38)21(15-33-23)24-29(3,40)27(31)30(32,45-24)16-43-47(41,46-20-13-9-6-10-14-20)37-18(2)26(39)44-19-11-7-5-8-12-19/h6,9-10,13-15,17-19,24,27,33,40H,4-5,7-8,11-12,16H2,1-3H3,(H,37,41)(H,34,35,36,38)/t18?,24-,27-,29-,30+,47?/m0/s1
• InChIKey: ZEQOJFIWTMZLON-HXMABTSGSA-N
• XLogP: 4.81
• TPSA: 183.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.63
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[[(2S,3S,4S,5S)-5-(4-ethoxy-2-formamido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,3-difluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclohexyl 2-[[[(2S,3S,4S,5S)-5-(4-ethoxy-2-formamido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,3-difluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 123971905) is cyclohexyl 2-[[[(2S,3S,4S,5S)-5-(4-ethoxy-2-formamido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,3-difluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclohexyl 2-[[[(2S,3S,4S,5S)-5-(4-ethoxy-2-formamido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,3-difluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclohexyl 2-[[[(2S,3S,4S,5S)-5-(4-ethoxy-2-formamido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,3-difluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOc1nc(NC=O)nc2c([C@@H]3O[C@](F)(COP(=O)(NC(C)C(=O)OC4CCCCC4)Oc4ccccc4)[C@@H](F)[C@@]3(C)O)c[nH]c12.

What is the InChIKey of cyclohexyl 2-[[[(2S,3S,4S,5S)-5-(4-ethoxy-2-formamido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,3-difluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is ZEQOJFIWTMZLON-HXMABTSGSA-N. The full InChI is InChI=1S/C30H38F2N5O9P/c1-4-42-25-23-22(35-28(36-25)34-17-38)21(15-33-23)24-29(3,40)27(31)30(32,45-24)16-43-47(41,46-20-13-9-6-10-14-20)37-18(2)26(39)44-19-11-7-5-8-12-19/h6,9-10,13-15,17-19,24,27,33,40H,4-5,7-8,11-12,16H2,1-3H3,(H,37,41)(H,34,35,36,38)/t18?,24-,27-,29-,30+,47?/m0/s1.

What are the key properties of cyclohexyl 2-[[[(2S,3S,4S,5S)-5-(4-ethoxy-2-formamido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,3-difluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

cyclohexyl 2-[[[(2S,3S,4S,5S)-5-(4-ethoxy-2-formamido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,3-difluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 681.63 g/mol, XLogP of 4.81, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[[[(2S,3S,4S,5S)-5-(4-ethoxy-2-formamido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,3-difluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123971905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).