N-[[(3aS,4S,10R,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]pyridazine-3-carboxamide

C26H33N10O4+ — CID 169306619

About N-[[(3aS,4S,10R,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]pyridazine-3-carboxamide

N-[[(3aS,4S,10R,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]pyridazine-3-carboxamide (PubChem CID 169306619) has the molecular formula C26H33N10O4+ and a molecular weight of 549.62 g/mol. Its IUPAC name is N-[[(3aS,4S,10R,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[(3aS,4S,10R,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]pyridazine-3-carboxamide
• PubChem CID: 169306619
• Molecular Formula: C26H33N10O4+
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.27
• IUPAC Name: N-[[(3aS,4S,10R,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]pyridazine-3-carboxamide
• SMILES: CC1(C)CCOc2c(C(=O)NC3CN4C(N)=N[C@@H](CNC(=O)c5cccnn5)[C@@H]5[NH+]=C(N)N[C@@]54[C@@H]3O)cccc21
• InChI: InChI=1S/C26H32N10O4/c1-25(2)8-10-40-18-13(5-3-6-14(18)25)21(38)31-17-12-36-24(28)32-16(11-29-22(39)15-7-4-9-30-35-15)19-26(36,20(17)37)34-23(27)33-19/h3-7,9,16-17,19-20,37H,8,10-12H2,1-2H3,(H2,28,32)(H,29,39)(H,31,38)(H3,27,33,34)/p+1/t16-,17?,19-,20+,26-/m0/s1
• InChIKey: FHZNFDYYJNIOOB-QKYUXWCZSA-O
• XLogP: -3.50
• TPSA: 207.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	-3.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4S,10R,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]pyridazine-3-carboxamide?

The IUPAC name of N-[[(3aS,4S,10R,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]pyridazine-3-carboxamide (CID 169306619) is N-[[(3aS,4S,10R,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]pyridazine-3-carboxamide.

What is the SMILES notation for N-[[(3aS,4S,10R,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]pyridazine-3-carboxamide?

The canonical SMILES for N-[[(3aS,4S,10R,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]pyridazine-3-carboxamide is CC1(C)CCOc2c(C(=O)NC3CN4C(N)=N[C@@H](CNC(=O)c5cccnn5)[C@@H]5[NH+]=C(N)N[C@@]54[C@@H]3O)cccc21.

What is the InChIKey of N-[[(3aS,4S,10R,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]pyridazine-3-carboxamide?

The InChIKey is FHZNFDYYJNIOOB-QKYUXWCZSA-O. The full InChI is InChI=1S/C26H32N10O4/c1-25(2)8-10-40-18-13(5-3-6-14(18)25)21(38)31-17-12-36-24(28)32-16(11-29-22(39)15-7-4-9-30-35-15)19-26(36,20(17)37)34-23(27)33-19/h3-7,9,16-17,19-20,37H,8,10-12H2,1-2H3,(H2,28,32)(H,29,39)(H,31,38)(H3,27,33,34)/p+1/t16-,17?,19-,20+,26-/m0/s1.

What are the key properties of N-[[(3aS,4S,10R,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]pyridazine-3-carboxamide?

N-[[(3aS,4S,10R,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]pyridazine-3-carboxamide has a molecular weight of 549.62 g/mol, XLogP of -3.50, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3aS,4S,10R,10aS)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]pyridazine-3-carboxamide is sourced from PubChem (CID 169306619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).