propan-2-yl 2-[[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate

C26H31BrN3O7P — CID 166922507

About propan-2-yl 2-[[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate

propan-2-yl 2-[[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate (PubChem CID 166922507) has the molecular formula C26H31BrN3O7P and a molecular weight of 608.43 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate
• PubChem CID: 166922507
• Molecular Formula: C26H31BrN3O7P
• Molecular Weight: 608.43 g/mol
• Exact Mass: 607.11
• IUPAC Name: propan-2-yl 2-[[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)N[P@](OCC1CC(C)C(n2cc(Br)c(=O)[nH]c2=O)O1)Oc1cccc2ccccc12
• InChI: InChI=1S/C26H31BrN3O7P/c1-15(2)35-25(32)17(4)29-38(37-22-11-7-9-18-8-5-6-10-20(18)22)34-14-19-12-16(3)24(36-19)30-13-21(27)23(31)28-26(30)33/h5-11,13,15-17,19,24,29H,12,14H2,1-4H3,(H,28,31,33)/t16?,17?,19?,24?,38-/m1/s1
• InChIKey: KMDSGVZSCLPRKB-KTOVDVSXSA-N
• XLogP: 4.63
• TPSA: 120.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.43
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate (CID 166922507) is propan-2-yl 2-[[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate is CC(C)OC(=O)C(C)N[P@](OCC1CC(C)C(n2cc(Br)c(=O)[nH]c2=O)O1)Oc1cccc2ccccc12.

What is the InChIKey of propan-2-yl 2-[[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate?

The InChIKey is KMDSGVZSCLPRKB-KTOVDVSXSA-N. The full InChI is InChI=1S/C26H31BrN3O7P/c1-15(2)35-25(32)17(4)29-38(37-22-11-7-9-18-8-5-6-10-20(18)22)34-14-19-12-16(3)24(36-19)30-13-21(27)23(31)28-26(30)33/h5-11,13,15-17,19,24,29H,12,14H2,1-4H3,(H,28,31,33)/t16?,17?,19?,24?,38-/m1/s1.

What are the key properties of propan-2-yl 2-[[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate?

propan-2-yl 2-[[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate has a molecular weight of 608.43 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate is sourced from PubChem (CID 166922507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).