methyl (9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate;(9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid

C35H32N14O6 — CID 160523297

About methyl (9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate;(9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid

methyl (9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate;(9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid (PubChem CID 160523297) has the molecular formula C35H32N14O6 and a molecular weight of 744.73 g/mol. Its IUPAC name is methyl (9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate;(9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid.

Molecular Properties

• Compound Name: methyl (9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate;(9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
• PubChem CID: 160523297
• Molecular Formula: C35H32N14O6
• Molecular Weight: 744.73 g/mol
• Exact Mass: 744.26
• IUPAC Name: methyl (9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate;(9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
• SMILES: COC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc3[nH]ccc3n1)[C@H]1CCN2C1.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ncc3[nH]ccc3n1)[C@H]1CCN2C1
• InChI: InChI=1S/C18H17N7O3.C17H15N7O3/c1-28-16(26)12-2-3-14-15(21-12)25(10-5-7-24(14)9-10)18(27)23-17-20-8-13-11(22-17)4-6-19-13;25-15(26)11-1-2-13-14(20-11)24(9-4-6-23(13)8-9)17(27)22-16-19-7-12-10(21-16)3-5-18-12/h2-4,6,8,10,19H,5,7,9H2,1H3,(H,20,22,23,27);1-3,5,7,9,18H,4,6,8H2,(H,25,26)(H,19,21,22,27)/t10-;9-/m00/s1
• InChIKey: QUOKHXCGHQVECK-CORIKADDSA-N
• XLogP: 3.45
• TPSA: 243.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.73
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl (9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate;(9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?

The IUPAC name of methyl (9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate;(9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid (CID 160523297) is methyl (9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate;(9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid.

What is the SMILES notation for methyl (9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate;(9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?

The canonical SMILES for methyl (9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate;(9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid is COC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc3[nH]ccc3n1)[C@H]1CCN2C1.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ncc3[nH]ccc3n1)[C@H]1CCN2C1.

What is the InChIKey of methyl (9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate;(9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?

The InChIKey is QUOKHXCGHQVECK-CORIKADDSA-N. The full InChI is InChI=1S/C18H17N7O3.C17H15N7O3/c1-28-16(26)12-2-3-14-15(21-12)25(10-5-7-24(14)9-10)18(27)23-17-20-8-13-11(22-17)4-6-19-13;25-15(26)11-1-2-13-14(20-11)24(9-4-6-23(13)8-9)17(27)22-16-19-7-12-10(21-16)3-5-18-12/h2-4,6,8,10,19H,5,7,9H2,1H3,(H,20,22,23,27);1-3,5,7,9,18H,4,6,8H2,(H,25,26)(H,19,21,22,27)/t10-;9-/m00/s1.

What are the key properties of methyl (9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate;(9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?

methyl (9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate;(9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid has a molecular weight of 744.73 g/mol, XLogP of 3.45, 4 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate;(9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid is sourced from PubChem (CID 160523297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).