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

C22H28N8O5 — CID 130344221

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

N-[(4S,10aR)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-ethylbenzamide (PubChem CID 130344221) has the molecular formula C22H28N8O5 and a molecular weight of 484.52 g/mol. Its IUPAC name is N-[(4S,10aR)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-ethylbenzamide.

Molecular Properties

• Compound Name: N-[(4S,10aR)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-ethylbenzamide
• PubChem CID: 130344221
• Molecular Formula: C22H28N8O5
• Molecular Weight: 484.52 g/mol
• Exact Mass: 484.22
• IUPAC Name: N-[(4S,10aR)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-ethylbenzamide
• SMILES: CCc1cccc(C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)C4N=C(N)N[C@]43C2(O)O)c1
• InChI: InChI=1S/C22H28N8O5/c1-2-11-4-3-5-12(8-11)18(33)26-14-10-30-20(24)25-13(9-29-15(31)6-7-16(29)32)17-21(30,22(14,34)35)28-19(23)27-17/h3-5,8,13-14,17,34-35H,2,6-7,9-10H2,1H3,(H2,24,25)(H,26,33)(H3,23,27,28)/t13-,14?,17?,21+/m0/s1
• InChIKey: PTNJCSMQSBNPGH-DUDQDBTASA-N
• XLogP: -2.83
• TPSA: 198.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	484.52
LogP ≤ 5	-2.83
H-Bond Donors ≤ 5	6
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-[(4S,10aR)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-ethylbenzamide?

The IUPAC name of N-[(4S,10aR)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-ethylbenzamide (CID 130344221) is N-[(4S,10aR)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-ethylbenzamide.

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

The canonical SMILES for N-[(4S,10aR)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-ethylbenzamide is CCc1cccc(C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)C4N=C(N)N[C@]43C2(O)O)c1.

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

The InChIKey is PTNJCSMQSBNPGH-DUDQDBTASA-N. The full InChI is InChI=1S/C22H28N8O5/c1-2-11-4-3-5-12(8-11)18(33)26-14-10-30-20(24)25-13(9-29-15(31)6-7-16(29)32)17-21(30,22(14,34)35)28-19(23)27-17/h3-5,8,13-14,17,34-35H,2,6-7,9-10H2,1H3,(H2,24,25)(H,26,33)(H3,23,27,28)/t13-,14?,17?,21+/m0/s1.

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

N-[(4S,10aR)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-ethylbenzamide has a molecular weight of 484.52 g/mol, XLogP of -2.83, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,10aR)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-ethylbenzamide is sourced from PubChem (CID 130344221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).