propan-2-yl 2-[[[(3S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypent-4-ynoxy]-naphthalen-1-yloxyphosphinothioyl]amino]propanoate

C27H32N3O9PS — CID 144828833

About propan-2-yl 2-[[[(3S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypent-4-ynoxy]-naphthalen-1-yloxyphosphinothioyl]amino]propanoate

propan-2-yl 2-[[[(3S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypent-4-ynoxy]-naphthalen-1-yloxyphosphinothioyl]amino]propanoate (PubChem CID 144828833) has the molecular formula C27H32N3O9PS and a molecular weight of 605.61 g/mol. Its IUPAC name is propan-2-yl 2-[[[(3S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypent-4-ynoxy]-naphthalen-1-yloxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(3S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypent-4-ynoxy]-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
• PubChem CID: 144828833
• Molecular Formula: C27H32N3O9PS
• Molecular Weight: 605.61 g/mol
• Exact Mass: 605.16
• IUPAC Name: propan-2-yl 2-[[[(3S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypent-4-ynoxy]-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
• SMILES: C#C[C@H](O)C(COP(=S)(NC(C)C(=O)OC(C)C)Oc1cccc2ccccc12)OC(CO)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C27H32N3O9PS/c1-5-21(32)23(38-25(15-31)30-14-13-24(33)28-27(30)35)16-36-40(41,29-18(4)26(34)37-17(2)3)39-22-12-8-10-19-9-6-7-11-20(19)22/h1,6-14,17-18,21,23,25,31-32H,15-16H2,2-4H3,(H,29,41)(H,28,33,35)/t18?,21-,23?,25?,40?/m0/s1
• InChIKey: UIAKMZOJHHUBGB-UDXCTPGGSA-N
• XLogP: 1.81
• TPSA: 161.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.61
LogP ≤ 5	1.81
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 propan-2-yl 2-[[[(3S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypent-4-ynoxy]-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(3S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypent-4-ynoxy]-naphthalen-1-yloxyphosphinothioyl]amino]propanoate (CID 144828833) is propan-2-yl 2-[[[(3S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypent-4-ynoxy]-naphthalen-1-yloxyphosphinothioyl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[(3S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypent-4-ynoxy]-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[(3S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypent-4-ynoxy]-naphthalen-1-yloxyphosphinothioyl]amino]propanoate is C#C[C@H](O)C(COP(=S)(NC(C)C(=O)OC(C)C)Oc1cccc2ccccc12)OC(CO)n1ccc(=O)[nH]c1=O.

What is the InChIKey of propan-2-yl 2-[[[(3S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypent-4-ynoxy]-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

The InChIKey is UIAKMZOJHHUBGB-UDXCTPGGSA-N. The full InChI is InChI=1S/C27H32N3O9PS/c1-5-21(32)23(38-25(15-31)30-14-13-24(33)28-27(30)35)16-36-40(41,29-18(4)26(34)37-17(2)3)39-22-12-8-10-19-9-6-7-11-20(19)22/h1,6-14,17-18,21,23,25,31-32H,15-16H2,2-4H3,(H,29,41)(H,28,33,35)/t18?,21-,23?,25?,40?/m0/s1.

What are the key properties of propan-2-yl 2-[[[(3S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypent-4-ynoxy]-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

propan-2-yl 2-[[[(3S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypent-4-ynoxy]-naphthalen-1-yloxyphosphinothioyl]amino]propanoate has a molecular weight of 605.61 g/mol, XLogP of 1.81, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(3S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypent-4-ynoxy]-naphthalen-1-yloxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 144828833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).