2-[6-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-4-yl]methylcarbamoyl]pyridazin-3-yl]oxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C38H54N11O10+ — CID 162694141

About 2-[6-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-4-yl]methylcarbamoyl]pyridazin-3-yl]oxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

2-[6-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-4-yl]methylcarbamoyl]pyridazin-3-yl]oxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 162694141) has the molecular formula C38H54N11O10+ and a molecular weight of 824.92 g/mol. Its IUPAC name is 2-[6-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-4-yl]methylcarbamoyl]pyridazin-3-yl]oxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: 2-[6-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-4-yl]methylcarbamoyl]pyridazin-3-yl]oxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 162694141
• Molecular Formula: C38H54N11O10+
• Molecular Weight: 824.92 g/mol
• Exact Mass: 824.40
• IUPAC Name: 2-[6-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-4-yl]methylcarbamoyl]pyridazin-3-yl]oxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCOc1ccc(C(=O)NC[C@@H]2N=C(N)N3CC(NC(=O)c4cccc5c4OCCC5(C)C)C(O)(O)[C@@]34NC(N)=[NH+][C@@H]24)nn1
• InChI: InChI=1S/C38H53N11O10/c1-19(2)26(44-34(53)59-35(3,4)5)31(52)58-16-15-56-25-12-11-22(47-48-25)30(51)41-17-23-28-37(46-32(39)45-28)38(54,55)24(18-49(37)33(40)42-23)43-29(50)20-9-8-10-21-27(20)57-14-13-36(21,6)7/h8-12,19,23-24,26,28,54-55H,13-18H2,1-7H3,(H2,40,42)(H,41,51)(H,43,50)(H,44,53)(H3,39,45,46)/p+1/t23-,24?,26-,28-,37-/m0/s1
• InChIKey: AXDYPLVCDWFTEJ-OEBQPECISA-O
• XLogP: -2.71
• TPSA: 301.17 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.92
LogP ≤ 5	-2.71
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-4-yl]methylcarbamoyl]pyridazin-3-yl]oxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of 2-[6-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-4-yl]methylcarbamoyl]pyridazin-3-yl]oxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 162694141) is 2-[6-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-4-yl]methylcarbamoyl]pyridazin-3-yl]oxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for 2-[6-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-4-yl]methylcarbamoyl]pyridazin-3-yl]oxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for 2-[6-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-4-yl]methylcarbamoyl]pyridazin-3-yl]oxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCOc1ccc(C(=O)NC[C@@H]2N=C(N)N3CC(NC(=O)c4cccc5c4OCCC5(C)C)C(O)(O)[C@@]34NC(N)=[NH+][C@@H]24)nn1.

What is the InChIKey of 2-[6-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-4-yl]methylcarbamoyl]pyridazin-3-yl]oxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is AXDYPLVCDWFTEJ-OEBQPECISA-O. The full InChI is InChI=1S/C38H53N11O10/c1-19(2)26(44-34(53)59-35(3,4)5)31(52)58-16-15-56-25-12-11-22(47-48-25)30(51)41-17-23-28-37(46-32(39)45-28)38(54,55)24(18-49(37)33(40)42-23)43-29(50)20-9-8-10-21-27(20)57-14-13-36(21,6)7/h8-12,19,23-24,26,28,54-55H,13-18H2,1-7H3,(H2,40,42)(H,41,51)(H,43,50)(H,44,53)(H3,39,45,46)/p+1/t23-,24?,26-,28-,37-/m0/s1.

What are the key properties of 2-[6-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-4-yl]methylcarbamoyl]pyridazin-3-yl]oxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

2-[6-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-4-yl]methylcarbamoyl]pyridazin-3-yl]oxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 824.92 g/mol, XLogP of -2.71, 12 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(3aS,4S,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-4-yl]methylcarbamoyl]pyridazin-3-yl]oxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 162694141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).