2-[3-[[(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]methyl]-2,4-dioxoimidazolidin-1-yl]acetic acid

C26H34N9O8+ — CID 164845851

About 2-[3-[[(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]methyl]-2,4-dioxoimidazolidin-1-yl]acetic acid

2-[3-[[(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]methyl]-2,4-dioxoimidazolidin-1-yl]acetic acid (PubChem CID 164845851) has the molecular formula C26H34N9O8+ and a molecular weight of 600.61 g/mol. Its IUPAC name is 2-[3-[[(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]methyl]-2,4-dioxoimidazolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[(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]methyl]-2,4-dioxoimidazolidin-1-yl]acetic acid
• PubChem CID: 164845851
• Molecular Formula: C26H34N9O8+
• Molecular Weight: 600.61 g/mol
• Exact Mass: 600.25
• IUPAC Name: 2-[3-[[(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]methyl]-2,4-dioxoimidazolidin-1-yl]acetic acid
• SMILES: CC1(C)CCOc2c(C(=O)NC3CN4C(N)=N[C@@H](CN5C(=O)CN(CC(=O)O)C5=O)[C@@H]5[NH+]=C(N)N[C@@]54C3(O)O)cccc21
• InChI: InChI=1S/C26H33N9O8/c1-24(2)6-7-43-18-12(4-3-5-13(18)24)20(39)30-15-9-35-22(28)29-14(19-25(35,26(15,41)42)32-21(27)31-19)8-34-16(36)10-33(23(34)40)11-17(37)38/h3-5,14-15,19,41-42H,6-11H2,1-2H3,(H2,28,29)(H,30,39)(H,37,38)(H3,27,31,32)/p+1/t14-,15?,19-,25-/m0/s1
• InChIKey: BLXKZOOPWBPIBG-BOGDXDKKSA-O
• XLogP: -5.05
• TPSA: 250.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	600.61
LogP ≤ 5	-5.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(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]methyl]-2,4-dioxoimidazolidin-1-yl]acetic acid?

The IUPAC name of 2-[3-[[(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]methyl]-2,4-dioxoimidazolidin-1-yl]acetic acid (CID 164845851) is 2-[3-[[(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]methyl]-2,4-dioxoimidazolidin-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[[(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]methyl]-2,4-dioxoimidazolidin-1-yl]acetic acid?

The canonical SMILES for 2-[3-[[(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]methyl]-2,4-dioxoimidazolidin-1-yl]acetic acid is CC1(C)CCOc2c(C(=O)NC3CN4C(N)=N[C@@H](CN5C(=O)CN(CC(=O)O)C5=O)[C@@H]5[NH+]=C(N)N[C@@]54C3(O)O)cccc21.

What is the InChIKey of 2-[3-[[(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]methyl]-2,4-dioxoimidazolidin-1-yl]acetic acid?

The InChIKey is BLXKZOOPWBPIBG-BOGDXDKKSA-O. The full InChI is InChI=1S/C26H33N9O8/c1-24(2)6-7-43-18-12(4-3-5-13(18)24)20(39)30-15-9-35-22(28)29-14(19-25(35,26(15,41)42)32-21(27)31-19)8-34-16(36)10-33(23(34)40)11-17(37)38/h3-5,14-15,19,41-42H,6-11H2,1-2H3,(H2,28,29)(H,30,39)(H,37,38)(H3,27,31,32)/p+1/t14-,15?,19-,25-/m0/s1.

What are the key properties of 2-[3-[[(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]methyl]-2,4-dioxoimidazolidin-1-yl]acetic acid?

2-[3-[[(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]methyl]-2,4-dioxoimidazolidin-1-yl]acetic acid has a molecular weight of 600.61 g/mol, XLogP of -5.05, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(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]methyl]-2,4-dioxoimidazolidin-1-yl]acetic acid is sourced from PubChem (CID 164845851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).