4-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(7-methyl-2-oxoazepan-3-yl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide

C27H37N5O12 — CID 22890378

About 4-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(7-methyl-2-oxoazepan-3-yl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide

4-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(7-methyl-2-oxoazepan-3-yl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide (PubChem CID 22890378) has the molecular formula C27H37N5O12 and a molecular weight of 623.62 g/mol. Its IUPAC name is 4-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(7-methyl-2-oxoazepan-3-yl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide.

Molecular Properties

• Compound Name: 4-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(7-methyl-2-oxoazepan-3-yl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide
• PubChem CID: 22890378
• Molecular Formula: C27H37N5O12
• Molecular Weight: 623.62 g/mol
• Exact Mass: 623.24
• IUPAC Name: 4-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(7-methyl-2-oxoazepan-3-yl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide
• SMILES: COC1C(O)C(n2ccc(=O)[nH]c2=O)OC1C(OC1OC(C(=O)NC2CCCC(C)NC2=O)=CC2OC(C)(C)OC21)C(N)=O
• InChI: InChI=1S/C27H37N5O12/c1-11-6-5-7-12(22(36)29-11)30-23(37)14-10-13-17(44-27(2,3)43-13)25(40-14)42-20(21(28)35)19-18(39-4)16(34)24(41-19)32-9-8-15(33)31-26(32)38/h8-13,16-20,24-25,34H,5-7H2,1-4H3,(H2,28,35)(H,29,36)(H,30,37)(H,31,33,38)
• InChIKey: JQHDFUNTHHPPBH-UHFFFAOYSA-N
• XLogP: -2.39
• TPSA: 231.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.62
LogP ≤ 5	-2.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(7-methyl-2-oxoazepan-3-yl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide?

The IUPAC name of 4-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(7-methyl-2-oxoazepan-3-yl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide (CID 22890378) is 4-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(7-methyl-2-oxoazepan-3-yl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide.

What is the SMILES notation for 4-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(7-methyl-2-oxoazepan-3-yl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide?

The canonical SMILES for 4-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(7-methyl-2-oxoazepan-3-yl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide is COC1C(O)C(n2ccc(=O)[nH]c2=O)OC1C(OC1OC(C(=O)NC2CCCC(C)NC2=O)=CC2OC(C)(C)OC21)C(N)=O.

What is the InChIKey of 4-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(7-methyl-2-oxoazepan-3-yl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide?

The InChIKey is JQHDFUNTHHPPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O12/c1-11-6-5-7-12(22(36)29-11)30-23(37)14-10-13-17(44-27(2,3)43-13)25(40-14)42-20(21(28)35)19-18(39-4)16(34)24(41-19)32-9-8-15(33)31-26(32)38/h8-13,16-20,24-25,34H,5-7H2,1-4H3,(H2,28,35)(H,29,36)(H,30,37)(H,31,33,38).

What are the key properties of 4-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(7-methyl-2-oxoazepan-3-yl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide?

4-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(7-methyl-2-oxoazepan-3-yl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide has a molecular weight of 623.62 g/mol, XLogP of -2.39, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(7-methyl-2-oxoazepan-3-yl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide is sourced from PubChem (CID 22890378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).