[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate

C27H32N4O6S — CID 16502249

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 16502249) has the molecular formula C27H32N4O6S and a molecular weight of 540.64 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

• Compound Name: [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
• PubChem CID: 16502249
• Molecular Formula: C27H32N4O6S
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.20
• IUPAC Name: [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
• SMILES: Cn1c(N)c(C(=O)COC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n(C)c1=O
• InChI: InChI=1S/C27H32N4O6S/c1-30-23(28)22(24(34)31(2)26(30)36)19(32)13-37-25(35)18-5-3-4-6-20(18)38-14-21(33)29-27-10-15-7-16(11-27)9-17(8-15)12-27/h3-6,15-17H,7-14,28H2,1-2H3,(H,29,33)
• InChIKey: PYPVVJRRGIYABK-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 142.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate?

The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate (CID 16502249) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate.

What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate?

The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate is Cn1c(N)c(C(=O)COC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n(C)c1=O.

What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate?

The InChIKey is PYPVVJRRGIYABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O6S/c1-30-23(28)22(24(34)31(2)26(30)36)19(32)13-37-25(35)18-5-3-4-6-20(18)38-14-21(33)29-27-10-15-7-16(11-27)9-17(8-15)12-27/h3-6,15-17H,7-14,28H2,1-2H3,(H,29,33).

What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate?

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 540.64 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 16502249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).