N-[(3aS,4S,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]-2,2-dimethyl-1,3-benzodioxole-4-carboxamide

C23H29N8O7+ — CID 164845965

About N-[(3aS,4S,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]-2,2-dimethyl-1,3-benzodioxole-4-carboxamide

N-[(3aS,4S,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]-2,2-dimethyl-1,3-benzodioxole-4-carboxamide (PubChem CID 164845965) has the molecular formula C23H29N8O7+ and a molecular weight of 529.53 g/mol. Its IUPAC name is N-[(3aS,4S,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]-2,2-dimethyl-1,3-benzodioxole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3aS,4S,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]-2,2-dimethyl-1,3-benzodioxole-4-carboxamide
• PubChem CID: 164845965
• Molecular Formula: C23H29N8O7+
• Molecular Weight: 529.53 g/mol
• Exact Mass: 529.22
• IUPAC Name: N-[(3aS,4S,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]-2,2-dimethyl-1,3-benzodioxole-4-carboxamide
• SMILES: CC1(C)Oc2cccc(C(=O)NC3CN4C(N)=N[C@@H](CN5C(=O)CCC5=O)[C@@H]5[NH+]=C(N)N[C@@]54C3(O)O)c2O1
• InChI: InChI=1S/C23H28N8O7/c1-21(2)37-12-5-3-4-10(16(12)38-21)18(34)27-13-9-31-20(25)26-11(8-30-14(32)6-7-15(30)33)17-22(31,23(13,35)36)29-19(24)28-17/h3-5,11,13,17,35-36H,6-9H2,1-2H3,(H2,25,26)(H,27,34)(H3,24,28,29)/p+1/t11-,13?,17-,22-/m0/s1
• InChIKey: GEWAISAVNWVRKY-KTXXELQVSA-O
• XLogP: -4.80
• TPSA: 219.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	529.53
LogP ≤ 5	-4.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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,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]-2,2-dimethyl-1,3-benzodioxole-4-carboxamide?

The IUPAC name of N-[(3aS,4S,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]-2,2-dimethyl-1,3-benzodioxole-4-carboxamide (CID 164845965) is N-[(3aS,4S,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]-2,2-dimethyl-1,3-benzodioxole-4-carboxamide.

What is the SMILES notation for N-[(3aS,4S,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]-2,2-dimethyl-1,3-benzodioxole-4-carboxamide?

The canonical SMILES for N-[(3aS,4S,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]-2,2-dimethyl-1,3-benzodioxole-4-carboxamide is CC1(C)Oc2cccc(C(=O)NC3CN4C(N)=N[C@@H](CN5C(=O)CCC5=O)[C@@H]5[NH+]=C(N)N[C@@]54C3(O)O)c2O1.

What is the InChIKey of N-[(3aS,4S,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]-2,2-dimethyl-1,3-benzodioxole-4-carboxamide?

The InChIKey is GEWAISAVNWVRKY-KTXXELQVSA-O. The full InChI is InChI=1S/C23H28N8O7/c1-21(2)37-12-5-3-4-10(16(12)38-21)18(34)27-13-9-31-20(25)26-11(8-30-14(32)6-7-15(30)33)17-22(31,23(13,35)36)29-19(24)28-17/h3-5,11,13,17,35-36H,6-9H2,1-2H3,(H2,25,26)(H,27,34)(H3,24,28,29)/p+1/t11-,13?,17-,22-/m0/s1.

What are the key properties of N-[(3aS,4S,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]-2,2-dimethyl-1,3-benzodioxole-4-carboxamide?

N-[(3aS,4S,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]-2,2-dimethyl-1,3-benzodioxole-4-carboxamide has a molecular weight of 529.53 g/mol, XLogP of -4.80, 4 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,4S,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]-2,2-dimethyl-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 164845965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).