propan-2-yl (2S)-2-[[[(3S,4R)-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H34N3O10P — CID 177365014

About propan-2-yl (2S)-2-[[[(3S,4R)-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(3S,4R)-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 177365014) has the molecular formula C24H34N3O10P and a molecular weight of 555.52 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(3S,4R)-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(3S,4R)-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 177365014
• Molecular Formula: C24H34N3O10P
• Molecular Weight: 555.52 g/mol
• Exact Mass: 555.20
• IUPAC Name: propan-2-yl (2S)-2-[[[(3S,4R)-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: COc1ncc(C2OC(C)(CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@H]2O)c(OC)n1
• InChI: InChI=1S/C24H34N3O10P/c1-14(2)35-22(30)15(3)27-38(31,37-16-10-8-7-9-11-16)34-13-24(4)20(29)18(28)19(36-24)17-12-25-23(33-6)26-21(17)32-5/h7-12,14-15,18-20,28-29H,13H2,1-6H3,(H,27,31)/t15-,18-,19?,20-,24?,38-/m0/s1
• InChIKey: FELOYTLDMHUOQP-IIELKUOBSA-N
• XLogP: 2.18
• TPSA: 167.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.52
LogP ≤ 5	2.18
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 propan-2-yl (2S)-2-[[[(3S,4R)-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(3S,4R)-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 177365014) is propan-2-yl (2S)-2-[[[(3S,4R)-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(3S,4R)-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is COc1ncc(C2OC(C)(CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@H]2O)c(OC)n1.

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

The InChIKey is FELOYTLDMHUOQP-IIELKUOBSA-N. The full InChI is InChI=1S/C24H34N3O10P/c1-14(2)35-22(30)15(3)27-38(31,37-16-10-8-7-9-11-16)34-13-24(4)20(29)18(28)19(36-24)17-12-25-23(33-6)26-21(17)32-5/h7-12,14-15,18-20,28-29H,13H2,1-6H3,(H,27,31)/t15-,18-,19?,20-,24?,38-/m0/s1.

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

propan-2-yl (2S)-2-[[[(3S,4R)-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 555.52 g/mol, XLogP of 2.18, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(3S,4R)-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 177365014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).