propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C21H29N4O7PS — CID 153353958

About propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 153353958) has the molecular formula C21H29N4O7PS and a molecular weight of 512.53 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 153353958
• Molecular Formula: C21H29N4O7PS
• Molecular Weight: 512.53 g/mol
• Exact Mass: 512.15
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1S[C@@H](n2ccc(N)nc2=O)C[C@H]1O)Oc1ccccc1
• InChI: InChI=1S/C21H29N4O7PS/c1-13(2)31-20(27)14(3)24-33(29,32-15-7-5-4-6-8-15)30-12-17-16(26)11-19(34-17)25-10-9-18(22)23-21(25)28/h4-10,13-14,16-17,19,26H,11-12H2,1-3H3,(H,24,29)(H2,22,23,28)/t14-,16+,17+,19+,33?/m0/s1
• InChIKey: MEIONGUQFMQATF-MJWJRCJPSA-N
• XLogP: 2.32
• TPSA: 155.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.53
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 153353958) is propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1S[C@@H](n2ccc(N)nc2=O)C[C@H]1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is MEIONGUQFMQATF-MJWJRCJPSA-N. The full InChI is InChI=1S/C21H29N4O7PS/c1-13(2)31-20(27)14(3)24-33(29,32-15-7-5-4-6-8-15)30-12-17-16(26)11-19(34-17)25-10-9-18(22)23-21(25)28/h4-10,13-14,16-17,19,26H,11-12H2,1-3H3,(H,24,29)(H2,22,23,28)/t14-,16+,17+,19+,33?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 512.53 g/mol, XLogP of 2.32, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 153353958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).