[(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] N-benzoylcarbamate

C21H25N8O7+ — CID 145288286

About [(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] N-benzoylcarbamate

[(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] N-benzoylcarbamate (PubChem CID 145288286) has the molecular formula C21H25N8O7+ and a molecular weight of 501.48 g/mol. Its IUPAC name is [(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] N-benzoylcarbamate.

Molecular Properties

• Compound Name: [(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] N-benzoylcarbamate
• PubChem CID: 145288286
• Molecular Formula: C21H25N8O7+
• Molecular Weight: 501.48 g/mol
• Exact Mass: 501.18
• IUPAC Name: [(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] N-benzoylcarbamate
• SMILES: NC1=N[C@@H](CN2C(=O)CCC2=O)[C@@H]2[NH+]=C(N)N[C@]23N1C[C@H](OC(=O)NC(=O)c1ccccc1)C3(O)O
• InChI: InChI=1S/C21H24N8O7/c22-17-25-15-11(8-28-13(30)6-7-14(28)31)24-18(23)29-9-12(21(34,35)20(15,29)27-17)36-19(33)26-16(32)10-4-2-1-3-5-10/h1-5,11-12,15,34-35H,6-9H2,(H2,23,24)(H3,22,25,27)(H,26,32,33)/p+1/t11-,12-,15-,20-/m0/s1
• InChIKey: PSAQXDGDDRQAKN-CFOBNSSQSA-O
• XLogP: -5.17
• TPSA: 226.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	501.48
LogP ≤ 5	-5.17
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 [(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] N-benzoylcarbamate?

The IUPAC name of [(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] N-benzoylcarbamate (CID 145288286) is [(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] N-benzoylcarbamate.

What is the SMILES notation for [(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] N-benzoylcarbamate?

The canonical SMILES for [(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] N-benzoylcarbamate is NC1=N[C@@H](CN2C(=O)CCC2=O)[C@@H]2[NH+]=C(N)N[C@]23N1C[C@H](OC(=O)NC(=O)c1ccccc1)C3(O)O.

What is the InChIKey of [(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] N-benzoylcarbamate?

The InChIKey is PSAQXDGDDRQAKN-CFOBNSSQSA-O. The full InChI is InChI=1S/C21H24N8O7/c22-17-25-15-11(8-28-13(30)6-7-14(28)31)24-18(23)29-9-12(21(34,35)20(15,29)27-17)36-19(33)26-16(32)10-4-2-1-3-5-10/h1-5,11-12,15,34-35H,6-9H2,(H2,23,24)(H3,22,25,27)(H,26,32,33)/p+1/t11-,12-,15-,20-/m0/s1.

What are the key properties of [(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] N-benzoylcarbamate?

[(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] N-benzoylcarbamate has a molecular weight of 501.48 g/mol, XLogP of -5.17, 4 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(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] N-benzoylcarbamate is sourced from PubChem (CID 145288286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).