pentyl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylpentanoate

C30H39FN3O9P — CID 66558061

About pentyl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylpentanoate

pentyl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylpentanoate (PubChem CID 66558061) has the molecular formula C30H39FN3O9P and a molecular weight of 635.63 g/mol. Its IUPAC name is pentyl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylpentanoate.

Molecular Properties

• Compound Name: pentyl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylpentanoate
• PubChem CID: 66558061
• Molecular Formula: C30H39FN3O9P
• Molecular Weight: 635.63 g/mol
• Exact Mass: 635.24
• IUPAC Name: pentyl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylpentanoate
• SMILES: CCCCCOC(=O)[C@@H](NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12)C(C)CC
• InChI: InChI=1S/C30H39FN3O9P/c1-4-6-9-15-40-29(37)27(19(3)5-2)33-44(39,43-24-14-10-12-20-11-7-8-13-21(20)24)41-18-25-23(35)16-26(42-25)34-17-22(31)28(36)32-30(34)38/h7-8,10-14,17,19,23,25-27,35H,4-6,9,15-16,18H2,1-3H3,(H,33,39)(H,32,36,38)/t19?,23-,25+,26+,27-,44?/m0/s1
• InChIKey: DJFANKJZPRGUCT-RFWJPACXSA-N
• XLogP: 4.42
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.63
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 pentyl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylpentanoate?

The IUPAC name of pentyl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylpentanoate (CID 66558061) is pentyl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylpentanoate.

What is the SMILES notation for pentyl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylpentanoate?

The canonical SMILES for pentyl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylpentanoate is CCCCCOC(=O)[C@@H](NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12)C(C)CC.

What is the InChIKey of pentyl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylpentanoate?

The InChIKey is DJFANKJZPRGUCT-RFWJPACXSA-N. The full InChI is InChI=1S/C30H39FN3O9P/c1-4-6-9-15-40-29(37)27(19(3)5-2)33-44(39,43-24-14-10-12-20-11-7-8-13-21(20)24)41-18-25-23(35)16-26(42-25)34-17-22(31)28(36)32-30(34)38/h7-8,10-14,17,19,23,25-27,35H,4-6,9,15-16,18H2,1-3H3,(H,33,39)(H,32,36,38)/t19?,23-,25+,26+,27-,44?/m0/s1.

What are the key properties of pentyl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylpentanoate?

pentyl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylpentanoate has a molecular weight of 635.63 g/mol, XLogP of 4.42, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylpentanoate is sourced from PubChem (CID 66558061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).