2-methylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methanimidoyl-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H34N5O8P — CID 130280729

About 2-methylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methanimidoyl-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2-methylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methanimidoyl-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 130280729) has the molecular formula C24H34N5O8P and a molecular weight of 551.54 g/mol. Its IUPAC name is 2-methylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methanimidoyl-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-methylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methanimidoyl-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 130280729
• Molecular Formula: C24H34N5O8P
• Molecular Weight: 551.54 g/mol
• Exact Mass: 551.21
• IUPAC Name: 2-methylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methanimidoyl-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: [H]/N=C/[C@]1(C)[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OCC(C)C)Oc2ccccc2)O[C@H]1n1ccc(N)nc1=O
• InChI: InChI=1S/C24H34N5O8P/c1-15(2)12-34-21(31)16(3)28-38(33,37-17-8-6-5-7-9-17)35-13-18-20(30)24(4,14-25)22(36-18)29-11-10-19(26)27-23(29)32/h5-11,14-16,18,20,22,25,30H,12-13H2,1-4H3,(H,28,33)(H2,26,27,32)/b25-14+/t16-,18+,20+,22+,24+,38?/m0/s1
• InChIKey: OYHCBBCBVOLGCX-UVIXQJEISA-N
• XLogP: 2.12
• TPSA: 188.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.54
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methanimidoyl-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2-methylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methanimidoyl-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 130280729) is 2-methylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methanimidoyl-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for 2-methylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methanimidoyl-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is [H]/N=C/[C@]1(C)[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OCC(C)C)Oc2ccccc2)O[C@H]1n1ccc(N)nc1=O.

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

The InChIKey is OYHCBBCBVOLGCX-UVIXQJEISA-N. The full InChI is InChI=1S/C24H34N5O8P/c1-15(2)12-34-21(31)16(3)28-38(33,37-17-8-6-5-7-9-17)35-13-18-20(30)24(4,14-25)22(36-18)29-11-10-19(26)27-23(29)32/h5-11,14-16,18,20,22,25,30H,12-13H2,1-4H3,(H,28,33)(H2,26,27,32)/b25-14+/t16-,18+,20+,22+,24+,38?/m0/s1.

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

2-methylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methanimidoyl-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 551.54 g/mol, XLogP of 2.12, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methanimidoyl-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 130280729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).