N-[(4S,9S)-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]-9H-fluorene-1-carboxamide

C27H28N8O5 — CID 130343783

About N-[(4S,9S)-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]-9H-fluorene-1-carboxamide

N-[(4S,9S)-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]-9H-fluorene-1-carboxamide (PubChem CID 130343783) has the molecular formula C27H28N8O5 and a molecular weight of 544.57 g/mol. Its IUPAC name is N-[(4S,9S)-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]-9H-fluorene-1-carboxamide.

Molecular Properties

• Compound Name: N-[(4S,9S)-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]-9H-fluorene-1-carboxamide
• PubChem CID: 130343783
• Molecular Formula: C27H28N8O5
• Molecular Weight: 544.57 g/mol
• Exact Mass: 544.22
• IUPAC Name: N-[(4S,9S)-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]-9H-fluorene-1-carboxamide
• SMILES: NC1=NC2[C@H](CN3C(=O)CCC3=O)N=C(N)N3C[C@H](NC(=O)c4cccc5c4Cc4ccccc4-5)C(O)(O)C23N1
• InChI: InChI=1S/C27H28N8O5/c28-24-32-22-18(11-34-20(36)8-9-21(34)37)30-25(29)35-12-19(27(39,40)26(22,35)33-24)31-23(38)16-7-3-6-15-14-5-2-1-4-13(14)10-17(15)16/h1-7,18-19,22,39-40H,8-12H2,(H2,29,30)(H,31,38)(H3,28,32,33)/t18-,19-,22?,26?/m0/s1
• InChIKey: UERBXKMHAZOYPH-PVLFBTKPSA-N
• XLogP: -1.82
• TPSA: 198.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	544.57
LogP ≤ 5	-1.82
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,9S)-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]-9H-fluorene-1-carboxamide?

The IUPAC name of N-[(4S,9S)-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]-9H-fluorene-1-carboxamide (CID 130343783) is N-[(4S,9S)-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]-9H-fluorene-1-carboxamide.

What is the SMILES notation for N-[(4S,9S)-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]-9H-fluorene-1-carboxamide?

The canonical SMILES for N-[(4S,9S)-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]-9H-fluorene-1-carboxamide is NC1=NC2[C@H](CN3C(=O)CCC3=O)N=C(N)N3C[C@H](NC(=O)c4cccc5c4Cc4ccccc4-5)C(O)(O)C23N1.

What is the InChIKey of N-[(4S,9S)-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]-9H-fluorene-1-carboxamide?

The InChIKey is UERBXKMHAZOYPH-PVLFBTKPSA-N. The full InChI is InChI=1S/C27H28N8O5/c28-24-32-22-18(11-34-20(36)8-9-21(34)37)30-25(29)35-12-19(27(39,40)26(22,35)33-24)31-23(38)16-7-3-6-15-14-5-2-1-4-13(14)10-17(15)16/h1-7,18-19,22,39-40H,8-12H2,(H2,29,30)(H,31,38)(H3,28,32,33)/t18-,19-,22?,26?/m0/s1.

What are the key properties of N-[(4S,9S)-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]-9H-fluorene-1-carboxamide?

N-[(4S,9S)-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]-9H-fluorene-1-carboxamide has a molecular weight of 544.57 g/mol, XLogP of -1.82, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,9S)-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]-9H-fluorene-1-carboxamide is sourced from PubChem (CID 130343783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).