2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)-formylamino]methyl]-N-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide

C34H52N9O12+ — CID 139580820

About 2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)-formylamino]methyl]-N-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide

2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)-formylamino]methyl]-N-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide (PubChem CID 139580820) has the molecular formula C34H52N9O12+ and a molecular weight of 778.84 g/mol. Its IUPAC name is 2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)-formylamino]methyl]-N-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)-formylamino]methyl]-N-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide
• PubChem CID: 139580820
• Molecular Formula: C34H52N9O12+
• Molecular Weight: 778.84 g/mol
• Exact Mass: 778.37
• IUPAC Name: 2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)-formylamino]methyl]-N-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide
• SMILES: CCn1c(CN(C=O)c2nc3cc[nH]c3nc2N)[n+](CC)c2ccc(C(=O)NCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc21
• InChI: InChI=1S/C34H51N9O12/c1-3-42-20-6-5-18(11-21(20)43(4-2)26(42)14-41(17-46)33-31(35)39-32-19(38-33)7-8-36-32)34(55)37-9-10-40(12-22(47)27(51)29(53)24(49)15-44)13-23(48)28(52)30(54)25(50)16-45/h5-8,11,17,22-25,27-30,44-45,47-54H,3-4,9-10,12-16H2,1-2H3,(H3-,35,36,37,38,39,55)/p+1/t22-,23-,24+,25+,27+,28+,29+,30+/m0/s1
• InChIKey: WTYNDCYZMHTMOX-LSIWSXQKSA-O
• XLogP: -5.11
• TPSA: 331.35 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.84
LogP ≤ 5	-5.11
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)-formylamino]methyl]-N-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide?

The IUPAC name of 2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)-formylamino]methyl]-N-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide (CID 139580820) is 2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)-formylamino]methyl]-N-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide.

What is the SMILES notation for 2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)-formylamino]methyl]-N-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide?

The canonical SMILES for 2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)-formylamino]methyl]-N-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide is CCn1c(CN(C=O)c2nc3cc[nH]c3nc2N)[n+](CC)c2ccc(C(=O)NCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc21.

What is the InChIKey of 2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)-formylamino]methyl]-N-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide?

The InChIKey is WTYNDCYZMHTMOX-LSIWSXQKSA-O. The full InChI is InChI=1S/C34H51N9O12/c1-3-42-20-6-5-18(11-21(20)43(4-2)26(42)14-41(17-46)33-31(35)39-32-19(38-33)7-8-36-32)34(55)37-9-10-40(12-22(47)27(51)29(53)24(49)15-44)13-23(48)28(52)30(54)25(50)16-45/h5-8,11,17,22-25,27-30,44-45,47-54H,3-4,9-10,12-16H2,1-2H3,(H3-,35,36,37,38,39,55)/p+1/t22-,23-,24+,25+,27+,28+,29+,30+/m0/s1.

What are the key properties of 2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)-formylamino]methyl]-N-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide?

2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)-formylamino]methyl]-N-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide has a molecular weight of 778.84 g/mol, XLogP of -5.11, 22 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)-formylamino]methyl]-N-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide is sourced from PubChem (CID 139580820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).