butyl (2S)-2-[[[(2R,3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C28H33N4O9P — CID 66576119

About butyl (2S)-2-[[[(2R,3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

butyl (2S)-2-[[[(2R,3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 66576119) has the molecular formula C28H33N4O9P and a molecular weight of 600.57 g/mol. Its IUPAC name is butyl (2S)-2-[[[(2R,3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: butyl (2S)-2-[[[(2R,3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 66576119
• Molecular Formula: C28H33N4O9P
• Molecular Weight: 600.57 g/mol
• Exact Mass: 600.20
• IUPAC Name: butyl (2S)-2-[[[(2R,3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CCCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(C#N)[C@@H]1O)Oc1cccc2ccccc12
• InChI: InChI=1S/C28H33N4O9P/c1-4-5-15-38-25(35)18(2)31-42(37,41-21-12-8-10-19-9-6-7-11-20(19)21)39-16-22-24(34)28(3,17-29)26(40-22)32-14-13-23(33)30-27(32)36/h6-14,18,22,24,26,34H,4-5,15-16H2,1-3H3,(H,31,37)(H,30,33,36)/t18-,22+,24+,26+,28+,42?/m0/s1
• InChIKey: UMQZNLZHALKWMK-GHDONKOBSA-N
• XLogP: 3.00
• TPSA: 181.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.57
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[[[(2R,3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of butyl (2S)-2-[[[(2R,3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 66576119) is butyl (2S)-2-[[[(2R,3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for butyl (2S)-2-[[[(2R,3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for butyl (2S)-2-[[[(2R,3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CCCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(C#N)[C@@H]1O)Oc1cccc2ccccc12.

What is the InChIKey of butyl (2S)-2-[[[(2R,3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is UMQZNLZHALKWMK-GHDONKOBSA-N. The full InChI is InChI=1S/C28H33N4O9P/c1-4-5-15-38-25(35)18(2)31-42(37,41-21-12-8-10-19-9-6-7-11-20(19)21)39-16-22-24(34)28(3,17-29)26(40-22)32-14-13-23(33)30-27(32)36/h6-14,18,22,24,26,34H,4-5,15-16H2,1-3H3,(H,31,37)(H,30,33,36)/t18-,22+,24+,26+,28+,42?/m0/s1.

What are the key properties of butyl (2S)-2-[[[(2R,3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

butyl (2S)-2-[[[(2R,3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 600.57 g/mol, XLogP of 3.00, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2S)-2-[[[(2R,3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 66576119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).