N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2-(2-methylphenyl)benzamide

C32H33N9O5 — CID 164845957

About N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2-(2-methylphenyl)benzamide

N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2-(2-methylphenyl)benzamide (PubChem CID 164845957) has the molecular formula C32H33N9O5 and a molecular weight of 623.67 g/mol. Its IUPAC name is N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2-(2-methylphenyl)benzamide.

Molecular Properties

• Compound Name: N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2-(2-methylphenyl)benzamide
• PubChem CID: 164845957
• Molecular Formula: C32H33N9O5
• Molecular Weight: 623.67 g/mol
• Exact Mass: 623.26
• IUPAC Name: N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2-(2-methylphenyl)benzamide
• SMILES: Cc1ccccc1-c1ccccc1C(=O)NC1CN2C(N)=N[C@@H](CN3C(=O)CN(c4ccccc4)C3=O)[C@@H]3N=C(N)N[C@@]32C1(O)O
• InChI: InChI=1S/C32H33N9O5/c1-18-9-5-6-12-20(18)21-13-7-8-14-22(21)27(43)36-24-16-41-29(34)35-23(26-31(41,32(24,45)46)38-28(33)37-26)15-40-25(42)17-39(30(40)44)19-10-3-2-4-11-19/h2-14,23-24,26,45-46H,15-17H2,1H3,(H2,34,35)(H,36,43)(H3,33,37,38)/t23-,24?,26-,31-/m0/s1
• InChIKey: OAUGJQHHWDCXMP-WEMMFYFESA-N
• XLogP: -0.09
• TPSA: 202.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	623.67
LogP ≤ 5	-0.09
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': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2-(2-methylphenyl)benzamide?

The IUPAC name of N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2-(2-methylphenyl)benzamide (CID 164845957) is N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2-(2-methylphenyl)benzamide.

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

The canonical SMILES for N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2-(2-methylphenyl)benzamide is Cc1ccccc1-c1ccccc1C(=O)NC1CN2C(N)=N[C@@H](CN3C(=O)CN(c4ccccc4)C3=O)[C@@H]3N=C(N)N[C@@]32C1(O)O.

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

The InChIKey is OAUGJQHHWDCXMP-WEMMFYFESA-N. The full InChI is InChI=1S/C32H33N9O5/c1-18-9-5-6-12-20(18)21-13-7-8-14-22(21)27(43)36-24-16-41-29(34)35-23(26-31(41,32(24,45)46)38-28(33)37-26)15-40-25(42)17-39(30(40)44)19-10-3-2-4-11-19/h2-14,23-24,26,45-46H,15-17H2,1H3,(H2,34,35)(H,36,43)(H3,33,37,38)/t23-,24?,26-,31-/m0/s1.

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

N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2-(2-methylphenyl)benzamide has a molecular weight of 623.67 g/mol, XLogP of -0.09, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2-(2-methylphenyl)benzamide is sourced from PubChem (CID 164845957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).