propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C22H30N3O8P — CID 90401125

About propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 90401125) has the molecular formula C22H30N3O8P and a molecular weight of 495.47 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 90401125
• Molecular Formula: C22H30N3O8P
• Molecular Weight: 495.47 g/mol
• Exact Mass: 495.18
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@@H]1C[C@H](C)[C@H](n2ccc(=O)[nH]c2=O)O1)Oc1ccccc1
• InChI: InChI=1S/C22H30N3O8P/c1-14(2)31-21(27)16(4)24-34(29,33-17-8-6-5-7-9-17)30-13-18-12-15(3)20(32-18)25-11-10-19(26)23-22(25)28/h5-11,14-16,18,20H,12-13H2,1-4H3,(H,24,29)(H,23,26,28)/t15-,16-,18-,20+,34?/m0/s1
• InChIKey: GZQHZKXOXINHKU-JFMOOHQMSA-N
• XLogP: 2.59
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.47
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 90401125) is propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@@H]1C[C@H](C)[C@H](n2ccc(=O)[nH]c2=O)O1)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is GZQHZKXOXINHKU-JFMOOHQMSA-N. The full InChI is InChI=1S/C22H30N3O8P/c1-14(2)31-21(27)16(4)24-34(29,33-17-8-6-5-7-9-17)30-13-18-12-15(3)20(32-18)25-11-10-19(26)23-22(25)28/h5-11,14-16,18,20H,12-13H2,1-4H3,(H,24,29)(H,23,26,28)/t15-,16-,18-,20+,34?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 495.47 g/mol, XLogP of 2.59, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90401125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).