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

C27H40N3O10P — CID 177364803

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

2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 177364803) has the molecular formula C27H40N3O10P and a molecular weight of 597.60 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 177364803
• Molecular Formula: C27H40N3O10P
• Molecular Weight: 597.60 g/mol
• Exact Mass: 597.25
• IUPAC Name: 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(C)O[C@@H](c2cnc(OC)nc2OC)[C@H](O)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C27H40N3O10P/c1-7-18(8-2)15-37-25(33)17(3)30-41(34,40-19-12-10-9-11-13-19)38-16-27(4)23(32)21(31)22(39-27)20-14-28-26(36-6)29-24(20)35-5/h9-14,17-18,21-23,31-32H,7-8,15-16H2,1-6H3,(H,30,34)/t17-,21-,22-,23-,27+,41-/m0/s1
• InChIKey: PIGMKMJVNUNSGU-VNEWSNSMSA-N
• XLogP: 3.21
• TPSA: 167.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.60
LogP ≤ 5	3.21
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 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 177364803) is 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(C)O[C@@H](c2cnc(OC)nc2OC)[C@H](O)[C@@H]1O)Oc1ccccc1.

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

The InChIKey is PIGMKMJVNUNSGU-VNEWSNSMSA-N. The full InChI is InChI=1S/C27H40N3O10P/c1-7-18(8-2)15-37-25(33)17(3)30-41(34,40-19-12-10-9-11-13-19)38-16-27(4)23(32)21(31)22(39-27)20-14-28-26(36-6)29-24(20)35-5/h9-14,17-18,21-23,31-32H,7-8,15-16H2,1-6H3,(H,30,34)/t17-,21-,22-,23-,27+,41-/m0/s1.

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

2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 597.60 g/mol, XLogP of 3.21, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 177364803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).