cyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H30N3O10P — CID 129067727

About cyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

cyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 129067727) has the molecular formula C25H30N3O10P and a molecular weight of 563.50 g/mol. Its IUPAC name is cyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 129067727
• Molecular Formula: C25H30N3O10P
• Molecular Weight: 563.50 g/mol
• Exact Mass: 563.17
• IUPAC Name: cyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC2CCC2)Oc2ccccc2)O[C@@]1(C)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C25H30N3O10P/c1-4-25(33)21(30)19(37-24(25,3)28-14-13-20(29)26-23(28)32)15-35-39(34,38-18-9-6-5-7-10-18)27-16(2)22(31)36-17-11-8-12-17/h1,5-7,9-10,13-14,16-17,19,21,30,33H,8,11-12,15H2,2-3H3,(H,27,34)(H,26,29,32)/t16-,19+,21+,24+,25+,39?/m0/s1
• InChIKey: UBAZXWZWULHBHC-QUWHQNSRSA-N
• XLogP: 0.61
• TPSA: 178.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.50
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 129067727) is cyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC2CCC2)Oc2ccccc2)O[C@@]1(C)n1ccc(=O)[nH]c1=O.

What is the InChIKey of cyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is UBAZXWZWULHBHC-QUWHQNSRSA-N. The full InChI is InChI=1S/C25H30N3O10P/c1-4-25(33)21(30)19(37-24(25,3)28-14-13-20(29)26-23(28)32)15-35-39(34,38-18-9-6-5-7-10-18)27-16(2)22(31)36-17-11-8-12-17/h1,5-7,9-10,13-14,16-17,19,21,30,33H,8,11-12,15H2,2-3H3,(H,27,34)(H,26,29,32)/t16-,19+,21+,24+,25+,39?/m0/s1.

What are the key properties of cyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

cyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 563.50 g/mol, XLogP of 0.61, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 129067727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).