1-[2-[[(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]amino]-1,3-thiazol-4-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid

C19H22N8O5S — CID 175745618

About 1-[2-[[(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]amino]-1,3-thiazol-4-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid

1-[2-[[(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]amino]-1,3-thiazol-4-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid (PubChem CID 175745618) has the molecular formula C19H22N8O5S and a molecular weight of 474.50 g/mol. Its IUPAC name is 1-[2-[[(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]amino]-1,3-thiazol-4-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]amino]-1,3-thiazol-4-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid
• PubChem CID: 175745618
• Molecular Formula: C19H22N8O5S
• Molecular Weight: 474.50 g/mol
• Exact Mass: 474.14
• IUPAC Name: 1-[2-[[(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]amino]-1,3-thiazol-4-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid
• SMILES: C[C@@H](C(=O)Nc1nc(C23CC(CN(C(=O)O)C2)N3)cs1)n1cnc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C19H22N8O5S/c1-9(27-8-20-13-12(27)15(29)25(3)17(30)24(13)2)14(28)22-16-21-11(6-33-16)19-4-10(23-19)5-26(7-19)18(31)32/h6,8-10,23H,4-5,7H2,1-3H3,(H,31,32)(H,21,22,28)/t9-,10?,19?/m0/s1
• InChIKey: IEFQNSOVTJJKFS-WNNZIUIVSA-N
• XLogP: -0.36
• TPSA: 156.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.50
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]amino]-1,3-thiazol-4-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid?

The IUPAC name of 1-[2-[[(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]amino]-1,3-thiazol-4-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid (CID 175745618) is 1-[2-[[(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]amino]-1,3-thiazol-4-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid.

What is the SMILES notation for 1-[2-[[(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]amino]-1,3-thiazol-4-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid?

The canonical SMILES for 1-[2-[[(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]amino]-1,3-thiazol-4-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid is C[C@@H](C(=O)Nc1nc(C23CC(CN(C(=O)O)C2)N3)cs1)n1cnc2c1c(=O)n(C)c(=O)n2C.

What is the InChIKey of 1-[2-[[(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]amino]-1,3-thiazol-4-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid?

The InChIKey is IEFQNSOVTJJKFS-WNNZIUIVSA-N. The full InChI is InChI=1S/C19H22N8O5S/c1-9(27-8-20-13-12(27)15(29)25(3)17(30)24(13)2)14(28)22-16-21-11(6-33-16)19-4-10(23-19)5-26(7-19)18(31)32/h6,8-10,23H,4-5,7H2,1-3H3,(H,31,32)(H,21,22,28)/t9-,10?,19?/m0/s1.

What are the key properties of 1-[2-[[(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]amino]-1,3-thiazol-4-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid?

1-[2-[[(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]amino]-1,3-thiazol-4-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid has a molecular weight of 474.50 g/mol, XLogP of -0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]amino]-1,3-thiazol-4-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid is sourced from PubChem (CID 175745618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).