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-9-yl]-2,3-dihydroindole-1-carboxamide

C22H27N9O5 — CID 130335170

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-9-yl]-2,3-dihydroindole-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-9-yl]-2,3-dihydroindole-1-carboxamide (PubChem CID 130335170) has the molecular formula C22H27N9O5 and a molecular weight of 497.52 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-9-yl]-2,3-dihydroindole-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-9-yl]-2,3-dihydroindole-1-carboxamide
• PubChem CID: 130335170
• Molecular Formula: C22H27N9O5
• Molecular Weight: 497.52 g/mol
• Exact Mass: 497.21
• 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-9-yl]-2,3-dihydroindole-1-carboxamide
• SMILES: NC1=N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3C[C@H](NC(=O)N4CCc5ccccc54)C(O)(O)[C@]23N1
• InChI: InChI=1S/C22H27N9O5/c23-18-27-17-12(9-30-15(32)5-6-16(30)33)25-19(24)31-10-14(22(35,36)21(17,31)28-18)26-20(34)29-8-7-11-3-1-2-4-13(11)29/h1-4,12,14,17,35-36H,5-10H2,(H2,24,25)(H,26,34)(H3,23,27,28)/t12-,14-,17-,21-/m0/s1
• InChIKey: MFTMWBRJPNQNKO-FZZHXTKDSA-N
• XLogP: -3.05
• TPSA: 202.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	497.52
LogP ≤ 5	-3.05
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-[(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-9-yl]-2,3-dihydroindole-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-9-yl]-2,3-dihydroindole-1-carboxamide (CID 130335170) 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-9-yl]-2,3-dihydroindole-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-9-yl]-2,3-dihydroindole-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-9-yl]-2,3-dihydroindole-1-carboxamide is NC1=N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3C[C@H](NC(=O)N4CCc5ccccc54)C(O)(O)[C@]23N1.

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-9-yl]-2,3-dihydroindole-1-carboxamide?

The InChIKey is MFTMWBRJPNQNKO-FZZHXTKDSA-N. The full InChI is InChI=1S/C22H27N9O5/c23-18-27-17-12(9-30-15(32)5-6-16(30)33)25-19(24)31-10-14(22(35,36)21(17,31)28-18)26-20(34)29-8-7-11-3-1-2-4-13(11)29/h1-4,12,14,17,35-36H,5-10H2,(H2,24,25)(H,26,34)(H3,23,27,28)/t12-,14-,17-,21-/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-9-yl]-2,3-dihydroindole-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-9-yl]-2,3-dihydroindole-1-carboxamide has a molecular weight of 497.52 g/mol, XLogP of -3.05, 3 rotatable bonds, 6 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-9-yl]-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 130335170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).