[(1S)-1-phenylethyl] 2-[[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]prop-2-enoate

C27H30N3O8P — CID 130280929

About [(1S)-1-phenylethyl] 2-[[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]prop-2-enoate

[(1S)-1-phenylethyl] 2-[[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]prop-2-enoate (PubChem CID 130280929) has the molecular formula C27H30N3O8P and a molecular weight of 555.52 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] 2-[[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]prop-2-enoate.

Molecular Properties

• Compound Name: [(1S)-1-phenylethyl] 2-[[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]prop-2-enoate
• PubChem CID: 130280929
• Molecular Formula: C27H30N3O8P
• Molecular Weight: 555.52 g/mol
• Exact Mass: 555.18
• IUPAC Name: [(1S)-1-phenylethyl] 2-[[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]prop-2-enoate
• SMILES: C=C(NP(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](C)[C@@H]1O)Oc1ccccc1)C(=O)O[C@@H](C)c1ccccc1
• InChI: InChI=1S/C27H30N3O8P/c1-17-24(32)22(37-25(17)30-15-14-23(31)28-27(30)34)16-35-39(38-21-12-8-5-9-13-21)29-18(2)26(33)36-19(3)20-10-6-4-7-11-20/h4-15,17,19,22,24-25,29,32H,2,16H2,1,3H3,(H,28,31,34)/t17-,19-,22+,24-,25+,39?/m0/s1
• InChIKey: JIBGRLQCXHSWIX-ONZOUSCESA-N
• XLogP: 3.16
• TPSA: 141.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.52
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] 2-[[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]prop-2-enoate?

The IUPAC name of [(1S)-1-phenylethyl] 2-[[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]prop-2-enoate (CID 130280929) is [(1S)-1-phenylethyl] 2-[[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]prop-2-enoate.

What is the SMILES notation for [(1S)-1-phenylethyl] 2-[[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]prop-2-enoate?

The canonical SMILES for [(1S)-1-phenylethyl] 2-[[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]prop-2-enoate is C=C(NP(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](C)[C@@H]1O)Oc1ccccc1)C(=O)O[C@@H](C)c1ccccc1.

What is the InChIKey of [(1S)-1-phenylethyl] 2-[[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]prop-2-enoate?

The InChIKey is JIBGRLQCXHSWIX-ONZOUSCESA-N. The full InChI is InChI=1S/C27H30N3O8P/c1-17-24(32)22(37-25(17)30-15-14-23(31)28-27(30)34)16-35-39(38-21-12-8-5-9-13-21)29-18(2)26(33)36-19(3)20-10-6-4-7-11-20/h4-15,17,19,22,24-25,29,32H,2,16H2,1,3H3,(H,28,31,34)/t17-,19-,22+,24-,25+,39?/m0/s1.

What are the key properties of [(1S)-1-phenylethyl] 2-[[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]prop-2-enoate?

[(1S)-1-phenylethyl] 2-[[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]prop-2-enoate has a molecular weight of 555.52 g/mol, XLogP of 3.16, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-phenylethyl] 2-[[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]prop-2-enoate is sourced from PubChem (CID 130280929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).