N-[[(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]-5-oxopyrrolidine-2-carboxamide

C26H36N9O6+ — CID 162694060

About N-[[(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]-5-oxopyrrolidine-2-carboxamide

N-[[(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]-5-oxopyrrolidine-2-carboxamide (PubChem CID 162694060) has the molecular formula C26H36N9O6+ and a molecular weight of 570.63 g/mol. Its IUPAC name is N-[[(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]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(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]-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 162694060
• Molecular Formula: C26H36N9O6+
• Molecular Weight: 570.63 g/mol
• Exact Mass: 570.28
• IUPAC Name: N-[[(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]-5-oxopyrrolidine-2-carboxamide
• SMILES: CC1(C)CCOc2c(C(=O)NC3CN4C(N)=N[C@@H](CNC(=O)C5CCC(=O)N5)[C@@H]5[NH+]=C(N)N[C@@]54C3(O)O)cccc21
• InChI: InChI=1S/C26H35N9O6/c1-24(2)8-9-41-18-12(4-3-5-13(18)24)20(37)32-16-11-35-23(28)31-15(10-29-21(38)14-6-7-17(36)30-14)19-25(35,26(16,39)40)34-22(27)33-19/h3-5,14-16,19,39-40H,6-11H2,1-2H3,(H2,28,31)(H,29,38)(H,30,36)(H,32,37)(H3,27,33,34)/p+1/t14?,15-,16?,19-,25-/m0/s1
• InChIKey: VDVQKQAEXDPIHP-NCUQHQQXSA-O
• XLogP: -5.00
• TPSA: 230.63 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	570.63
LogP ≤ 5	-5.00
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(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]-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of N-[[(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]-5-oxopyrrolidine-2-carboxamide (CID 162694060) is N-[[(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]-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for N-[[(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]-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for N-[[(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]-5-oxopyrrolidine-2-carboxamide is CC1(C)CCOc2c(C(=O)NC3CN4C(N)=N[C@@H](CNC(=O)C5CCC(=O)N5)[C@@H]5[NH+]=C(N)N[C@@]54C3(O)O)cccc21.

What is the InChIKey of N-[[(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]-5-oxopyrrolidine-2-carboxamide?

The InChIKey is VDVQKQAEXDPIHP-NCUQHQQXSA-O. The full InChI is InChI=1S/C26H35N9O6/c1-24(2)8-9-41-18-12(4-3-5-13(18)24)20(37)32-16-11-35-23(28)31-15(10-29-21(38)14-6-7-17(36)30-14)19-25(35,26(16,39)40)34-22(27)33-19/h3-5,14-16,19,39-40H,6-11H2,1-2H3,(H2,28,31)(H,29,38)(H,30,36)(H,32,37)(H3,27,33,34)/p+1/t14?,15-,16?,19-,25-/m0/s1.

What are the key properties of N-[[(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]-5-oxopyrrolidine-2-carboxamide?

N-[[(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]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 570.63 g/mol, XLogP of -5.00, 5 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(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]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 162694060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).