2-[1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-(methylamino)-2-oxoethoxy]-3,4-dihydroxy-N-(7-methyl-2-oxoazepan-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

C25H35N5O12 — CID 22890385

About 2-[1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-(methylamino)-2-oxoethoxy]-3,4-dihydroxy-N-(7-methyl-2-oxoazepan-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

2-[1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-(methylamino)-2-oxoethoxy]-3,4-dihydroxy-N-(7-methyl-2-oxoazepan-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 22890385) has the molecular formula C25H35N5O12 and a molecular weight of 597.58 g/mol. Its IUPAC name is 2-[1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-(methylamino)-2-oxoethoxy]-3,4-dihydroxy-N-(7-methyl-2-oxoazepan-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-(methylamino)-2-oxoethoxy]-3,4-dihydroxy-N-(7-methyl-2-oxoazepan-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 22890385
• Molecular Formula: C25H35N5O12
• Molecular Weight: 597.58 g/mol
• Exact Mass: 597.23
• IUPAC Name: 2-[1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-(methylamino)-2-oxoethoxy]-3,4-dihydroxy-N-(7-methyl-2-oxoazepan-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: CNC(=O)C(OC1OC(C(=O)NC2CCCC(C)NC2=O)=CC(O)C1O)C1OC(n2ccc(=O)[nH]c2=O)C(O)C1OC
• InChI: InChI=1S/C25H35N5O12/c1-10-5-4-6-11(20(35)27-10)28-21(36)13-9-12(31)15(33)24(40-13)42-19(22(37)26-2)18-17(39-3)16(34)23(41-18)30-8-7-14(32)29-25(30)38/h7-12,15-19,23-24,31,33-34H,4-6H2,1-3H3,(H,26,37)(H,27,35)(H,28,36)(H,29,32,38)
• InChIKey: NMMUPLAHHHWFDU-UHFFFAOYSA-N
• XLogP: -3.92
• TPSA: 239.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.58
LogP ≤ 5	-3.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-(methylamino)-2-oxoethoxy]-3,4-dihydroxy-N-(7-methyl-2-oxoazepan-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of 2-[1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-(methylamino)-2-oxoethoxy]-3,4-dihydroxy-N-(7-methyl-2-oxoazepan-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 22890385) is 2-[1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-(methylamino)-2-oxoethoxy]-3,4-dihydroxy-N-(7-methyl-2-oxoazepan-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for 2-[1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-(methylamino)-2-oxoethoxy]-3,4-dihydroxy-N-(7-methyl-2-oxoazepan-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for 2-[1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-(methylamino)-2-oxoethoxy]-3,4-dihydroxy-N-(7-methyl-2-oxoazepan-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is CNC(=O)C(OC1OC(C(=O)NC2CCCC(C)NC2=O)=CC(O)C1O)C1OC(n2ccc(=O)[nH]c2=O)C(O)C1OC.

What is the InChIKey of 2-[1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-(methylamino)-2-oxoethoxy]-3,4-dihydroxy-N-(7-methyl-2-oxoazepan-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is NMMUPLAHHHWFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O12/c1-10-5-4-6-11(20(35)27-10)28-21(36)13-9-12(31)15(33)24(40-13)42-19(22(37)26-2)18-17(39-3)16(34)23(41-18)30-8-7-14(32)29-25(30)38/h7-12,15-19,23-24,31,33-34H,4-6H2,1-3H3,(H,26,37)(H,27,35)(H,28,36)(H,29,32,38).

What are the key properties of 2-[1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-(methylamino)-2-oxoethoxy]-3,4-dihydroxy-N-(7-methyl-2-oxoazepan-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?

2-[1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-(methylamino)-2-oxoethoxy]-3,4-dihydroxy-N-(7-methyl-2-oxoazepan-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 597.58 g/mol, XLogP of -3.92, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-(methylamino)-2-oxoethoxy]-3,4-dihydroxy-N-(7-methyl-2-oxoazepan-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 22890385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).