2-ethylbutyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C29H39N4O6PS — CID 163547570

About 2-ethylbutyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

2-ethylbutyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 163547570) has the molecular formula C29H39N4O6PS and a molecular weight of 602.69 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 163547570
• Molecular Formula: C29H39N4O6PS
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.23
• IUPAC Name: 2-ethylbutyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: C=C1N=C(N)C=CN1[C@H]1C[C@@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OCC(CC)CC)Oc2cccc3ccccc23)S1
• InChI: InChI=1S/C29H39N4O6PS/c1-5-21(6-2)17-37-29(35)19(3)32-40(36,39-25-13-9-11-22-10-7-8-12-23(22)25)38-18-26-24(34)16-28(41-26)33-15-14-27(30)31-20(33)4/h7-15,19,21,24,26,28,34H,4-6,16-18H2,1-3H3,(H2,30,31)(H,32,36)/t19-,24+,26+,28+,40?/m0/s1
• InChIKey: GOVLDYOBALVHJV-XUQSIDIASA-N
• XLogP: 5.15
• TPSA: 135.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of 2-ethylbutyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 163547570) is 2-ethylbutyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2-ethylbutyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for 2-ethylbutyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is C=C1N=C(N)C=CN1[C@H]1C[C@@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OCC(CC)CC)Oc2cccc3ccccc23)S1.

What is the InChIKey of 2-ethylbutyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is GOVLDYOBALVHJV-XUQSIDIASA-N. The full InChI is InChI=1S/C29H39N4O6PS/c1-5-21(6-2)17-37-29(35)19(3)32-40(36,39-25-13-9-11-22-10-7-8-12-23(22)25)38-18-26-24(34)16-28(41-26)33-15-14-27(30)31-20(33)4/h7-15,19,21,24,26,28,34H,4-6,16-18H2,1-3H3,(H2,30,31)(H,32,36)/t19-,24+,26+,28+,40?/m0/s1.

What are the key properties of 2-ethylbutyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

2-ethylbutyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 602.69 g/mol, XLogP of 5.15, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 163547570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).