pentyl (2S)-2-[[[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C29H33ClN3O10P — CID 89470992

About pentyl (2S)-2-[[[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

pentyl (2S)-2-[[[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 89470992) has the molecular formula C29H33ClN3O10P and a molecular weight of 650.02 g/mol. Its IUPAC name is pentyl (2S)-2-[[[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: pentyl (2S)-2-[[[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 89470992
• Molecular Formula: C29H33ClN3O10P
• Molecular Weight: 650.02 g/mol
• Exact Mass: 649.16
• IUPAC Name: pentyl (2S)-2-[[[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CCCCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](O)(C#CCl)[C@@H]1O)Oc1cccc2ccccc12
• InChI: InChI=1S/C29H33ClN3O10P/c1-3-4-7-17-40-26(36)19(2)32-44(39,43-22-12-8-10-20-9-5-6-11-21(20)22)41-18-23-25(35)29(38,14-15-30)27(42-23)33-16-13-24(34)31-28(33)37/h5-6,8-13,16,19,23,25,27,35,38H,3-4,7,17-18H2,1-2H3,(H,32,39)(H,31,34,37)/t19-,23+,25+,27+,29+,44?/m0/s1
• InChIKey: ILJWEGZXOBDBOP-XDNBVYKZSA-N
• XLogP: 2.79
• TPSA: 178.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.02
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pentyl (2S)-2-[[[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of pentyl (2S)-2-[[[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 89470992) is pentyl (2S)-2-[[[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

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

The canonical SMILES for pentyl (2S)-2-[[[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CCCCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](O)(C#CCl)[C@@H]1O)Oc1cccc2ccccc12.

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

The InChIKey is ILJWEGZXOBDBOP-XDNBVYKZSA-N. The full InChI is InChI=1S/C29H33ClN3O10P/c1-3-4-7-17-40-26(36)19(2)32-44(39,43-22-12-8-10-20-9-5-6-11-21(20)22)41-18-23-25(35)29(38,14-15-30)27(42-23)33-16-13-24(34)31-28(33)37/h5-6,8-13,16,19,23,25,27,35,38H,3-4,7,17-18H2,1-2H3,(H,32,39)(H,31,34,37)/t19-,23+,25+,27+,29+,44?/m0/s1.

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

pentyl (2S)-2-[[[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 650.02 g/mol, XLogP of 2.79, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl (2S)-2-[[[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 89470992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).