2-[2,2-dimethyl-3-(propan-2-yloxycarbonylamino)propanoyl]sulfanylethoxy-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]-oxophosphanium

C21H33N3O9PS+ — CID 123789588

About 2-[2,2-dimethyl-3-(propan-2-yloxycarbonylamino)propanoyl]sulfanylethoxy-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]-oxophosphanium

2-[2,2-dimethyl-3-(propan-2-yloxycarbonylamino)propanoyl]sulfanylethoxy-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]-oxophosphanium (PubChem CID 123789588) has the molecular formula C21H33N3O9PS+ and a molecular weight of 534.55 g/mol. Its IUPAC name is 2-[2,2-dimethyl-3-(propan-2-yloxycarbonylamino)propanoyl]sulfanylethoxy-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]-oxophosphanium.

Molecular Properties

• Compound Name: 2-[2,2-dimethyl-3-(propan-2-yloxycarbonylamino)propanoyl]sulfanylethoxy-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]-oxophosphanium
• PubChem CID: 123789588
• Molecular Formula: C21H33N3O9PS+
• Molecular Weight: 534.55 g/mol
• Exact Mass: 534.17
• IUPAC Name: 2-[2,2-dimethyl-3-(propan-2-yloxycarbonylamino)propanoyl]sulfanylethoxy-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]-oxophosphanium
• SMILES: CC(C)OC(=O)NCC(C)(C)C(=O)SCCO[P+](=O)OCC1CC(C)C(n2ccc(=O)[nH]c2=O)O1
• InChI: InChI=1S/C21H32N3O9PS/c1-13(2)32-20(28)22-12-21(4,5)18(26)35-9-8-30-34(29)31-11-15-10-14(3)17(33-15)24-7-6-16(25)23-19(24)27/h6-7,13-15,17H,8-12H2,1-5H3,(H-,22,23,25,27,28)/p+1
• InChIKey: LAWQHKIGSWRWGP-UHFFFAOYSA-O
• XLogP: 2.57
• TPSA: 155.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.55
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
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': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethyl-3-(propan-2-yloxycarbonylamino)propanoyl]sulfanylethoxy-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]-oxophosphanium?

The IUPAC name of 2-[2,2-dimethyl-3-(propan-2-yloxycarbonylamino)propanoyl]sulfanylethoxy-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]-oxophosphanium (CID 123789588) is 2-[2,2-dimethyl-3-(propan-2-yloxycarbonylamino)propanoyl]sulfanylethoxy-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]-oxophosphanium.

What is the SMILES notation for 2-[2,2-dimethyl-3-(propan-2-yloxycarbonylamino)propanoyl]sulfanylethoxy-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]-oxophosphanium?

The canonical SMILES for 2-[2,2-dimethyl-3-(propan-2-yloxycarbonylamino)propanoyl]sulfanylethoxy-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]-oxophosphanium is CC(C)OC(=O)NCC(C)(C)C(=O)SCCO[P+](=O)OCC1CC(C)C(n2ccc(=O)[nH]c2=O)O1.

What is the InChIKey of 2-[2,2-dimethyl-3-(propan-2-yloxycarbonylamino)propanoyl]sulfanylethoxy-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]-oxophosphanium?

The InChIKey is LAWQHKIGSWRWGP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H32N3O9PS/c1-13(2)32-20(28)22-12-21(4,5)18(26)35-9-8-30-34(29)31-11-15-10-14(3)17(33-15)24-7-6-16(25)23-19(24)27/h6-7,13-15,17H,8-12H2,1-5H3,(H-,22,23,25,27,28)/p+1.

What are the key properties of 2-[2,2-dimethyl-3-(propan-2-yloxycarbonylamino)propanoyl]sulfanylethoxy-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]-oxophosphanium?

2-[2,2-dimethyl-3-(propan-2-yloxycarbonylamino)propanoyl]sulfanylethoxy-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]-oxophosphanium has a molecular weight of 534.55 g/mol, XLogP of 2.57, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,2-dimethyl-3-(propan-2-yloxycarbonylamino)propanoyl]sulfanylethoxy-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]-oxophosphanium is sourced from PubChem (CID 123789588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).