[(2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropyl] 2,2-dimethylpropanoate

C30H39N4O9P — CID 118205623

About [(2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropyl] 2,2-dimethylpropanoate

[(2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropyl] 2,2-dimethylpropanoate (PubChem CID 118205623) has the molecular formula C30H39N4O9P and a molecular weight of 630.64 g/mol. Its IUPAC name is [(2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropyl] 2,2-dimethylpropanoate
• PubChem CID: 118205623
• Molecular Formula: C30H39N4O9P
• Molecular Weight: 630.64 g/mol
• Exact Mass: 630.25
• IUPAC Name: [(2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropyl] 2,2-dimethylpropanoate
• SMILES: COC1C(O)[C@@H](COP(=O)(N[C@H](COC(=O)C(C)(C)C)Cc2ccccc2)Oc2ccccc2)O[C@H]1n1ccc(N)nc1=O
• InChI: InChI=1S/C30H39N4O9P/c1-30(2,3)28(36)40-18-21(17-20-11-7-5-8-12-20)33-44(38,43-22-13-9-6-10-14-22)41-19-23-25(35)26(39-4)27(42-23)34-16-15-24(31)32-29(34)37/h5-16,21,23,25-27,35H,17-19H2,1-4H3,(H,33,38)(H2,31,32,37)/t21-,23+,25?,26?,27+,44?/m0/s1
• InChIKey: FSJBQNHJCUTSHF-UKNLEDARSA-N
• XLogP: 3.09
• TPSA: 173.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.64
LogP ≤ 5	3.09
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 [(2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropyl] 2,2-dimethylpropanoate?

The IUPAC name of [(2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropyl] 2,2-dimethylpropanoate (CID 118205623) is [(2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropyl] 2,2-dimethylpropanoate?

The canonical SMILES for [(2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropyl] 2,2-dimethylpropanoate is COC1C(O)[C@@H](COP(=O)(N[C@H](COC(=O)C(C)(C)C)Cc2ccccc2)Oc2ccccc2)O[C@H]1n1ccc(N)nc1=O.

What is the InChIKey of [(2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropyl] 2,2-dimethylpropanoate?

The InChIKey is FSJBQNHJCUTSHF-UKNLEDARSA-N. The full InChI is InChI=1S/C30H39N4O9P/c1-30(2,3)28(36)40-18-21(17-20-11-7-5-8-12-20)33-44(38,43-22-13-9-6-10-14-22)41-19-23-25(35)26(39-4)27(42-23)34-16-15-24(31)32-29(34)37/h5-16,21,23,25-27,35H,17-19H2,1-4H3,(H,33,38)(H2,31,32,37)/t21-,23+,25?,26?,27+,44?/m0/s1.

What are the key properties of [(2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropyl] 2,2-dimethylpropanoate?

[(2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropyl] 2,2-dimethylpropanoate has a molecular weight of 630.64 g/mol, XLogP of 3.09, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 118205623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).