butyl (2S)-2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate

C28H37N4O9P — CID 71229841

About butyl (2S)-2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate

butyl (2S)-2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 71229841) has the molecular formula C28H37N4O9P and a molecular weight of 604.60 g/mol. Its IUPAC name is butyl (2S)-2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: butyl (2S)-2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 71229841
• Molecular Formula: C28H37N4O9P
• Molecular Weight: 604.60 g/mol
• Exact Mass: 604.23
• IUPAC Name: butyl (2S)-2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CCCCOC(=O)[C@H](C)NP(=O)(Oc1cccc2ccccc12)O[C@H](C)[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O
• InChI: InChI=1S/C28H37N4O9P/c1-5-6-16-38-25(34)17(2)31-42(37,41-21-13-9-11-19-10-7-8-12-20(19)21)40-18(3)23-24(33)28(4,36)26(39-23)32-15-14-22(29)30-27(32)35/h7-15,17-18,23-24,26,33,36H,5-6,16H2,1-4H3,(H,31,37)(H2,29,30,35)/t17-,18+,23+,24+,26+,28+,42?/m0/s1
• InChIKey: DXOTYHUGROJLIR-HJKPBIMYSA-N
• XLogP: 2.90
• TPSA: 184.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.60
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of butyl (2S)-2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 71229841) is butyl (2S)-2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for butyl (2S)-2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for butyl (2S)-2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate is CCCCOC(=O)[C@H](C)NP(=O)(Oc1cccc2ccccc12)O[C@H](C)[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O.

What is the InChIKey of butyl (2S)-2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is DXOTYHUGROJLIR-HJKPBIMYSA-N. The full InChI is InChI=1S/C28H37N4O9P/c1-5-6-16-38-25(34)17(2)31-42(37,41-21-13-9-11-19-10-7-8-12-20(19)21)40-18(3)23-24(33)28(4,36)26(39-23)32-15-14-22(29)30-27(32)35/h7-15,17-18,23-24,26,33,36H,5-6,16H2,1-4H3,(H,31,37)(H2,29,30,35)/t17-,18+,23+,24+,26+,28+,42?/m0/s1.

What are the key properties of butyl (2S)-2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate?

butyl (2S)-2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 604.60 g/mol, XLogP of 2.90, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2S)-2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 71229841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).