N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2-methoxynaphthalene-1-carboxamide

C25H29N8O6+ — CID 140804486

About N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2-methoxynaphthalene-1-carboxamide

N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2-methoxynaphthalene-1-carboxamide (PubChem CID 140804486) has the molecular formula C25H29N8O6+ and a molecular weight of 537.56 g/mol. Its IUPAC name is N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2-methoxynaphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2-methoxynaphthalene-1-carboxamide
• PubChem CID: 140804486
• Molecular Formula: C25H29N8O6+
• Molecular Weight: 537.56 g/mol
• Exact Mass: 537.22
• IUPAC Name: N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2-methoxynaphthalene-1-carboxamide
• SMILES: COc1ccc2ccccc2c1C(=O)N[C@H]1CN2C(N)=N[C@@H](CN3C(=O)CCC3=O)[C@@H]3[NH+]=C(N)N[C@@]32C1(O)O
• InChI: InChI=1S/C25H28N8O6/c1-39-15-7-6-12-4-2-3-5-13(12)19(15)21(36)29-16-11-33-23(27)28-14(10-32-17(34)8-9-18(32)35)20-24(33,25(16,37)38)31-22(26)30-20/h2-7,14,16,20,37-38H,8-11H2,1H3,(H2,27,28)(H,29,36)(H3,26,30,31)/p+1/t14-,16-,20-,24-/m0/s1
• InChIKey: CPCDOIWJOJZSDU-SBMXRWHNSA-O
• XLogP: -4.15
• TPSA: 209.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	537.56
LogP ≤ 5	-4.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2-methoxynaphthalene-1-carboxamide?

The IUPAC name of N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2-methoxynaphthalene-1-carboxamide (CID 140804486) is N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2-methoxynaphthalene-1-carboxamide.

What is the SMILES notation for N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2-methoxynaphthalene-1-carboxamide?

The canonical SMILES for N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2-methoxynaphthalene-1-carboxamide is COc1ccc2ccccc2c1C(=O)N[C@H]1CN2C(N)=N[C@@H](CN3C(=O)CCC3=O)[C@@H]3[NH+]=C(N)N[C@@]32C1(O)O.

What is the InChIKey of N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2-methoxynaphthalene-1-carboxamide?

The InChIKey is CPCDOIWJOJZSDU-SBMXRWHNSA-O. The full InChI is InChI=1S/C25H28N8O6/c1-39-15-7-6-12-4-2-3-5-13(12)19(15)21(36)29-16-11-33-23(27)28-14(10-32-17(34)8-9-18(32)35)20-24(33,25(16,37)38)31-22(26)30-20/h2-7,14,16,20,37-38H,8-11H2,1H3,(H2,27,28)(H,29,36)(H3,26,30,31)/p+1/t14-,16-,20-,24-/m0/s1.

What are the key properties of N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2-methoxynaphthalene-1-carboxamide?

N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2-methoxynaphthalene-1-carboxamide has a molecular weight of 537.56 g/mol, XLogP of -4.15, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2-methoxynaphthalene-1-carboxamide is sourced from PubChem (CID 140804486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).