N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-propan-2-ylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide

C27H37N9O6 — CID 146530622

About N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-propan-2-ylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide

N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-propan-2-ylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide (PubChem CID 146530622) has the molecular formula C27H37N9O6 and a molecular weight of 583.65 g/mol. Its IUPAC name is N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-propan-2-ylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide.

Molecular Properties

• Compound Name: N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-propan-2-ylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
• PubChem CID: 146530622
• Molecular Formula: C27H37N9O6
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.29
• IUPAC Name: N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-propan-2-ylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
• SMILES: CC(C)N1CC(=O)N(C[C@@H]2N=C(N)N3C[C@H](NC(=O)c4cccc5c4OCCC5(C)C)C(O)(O)[C@@]34NC(N)=N[C@@H]24)C1=O
• InChI: InChI=1S/C27H37N9O6/c1-13(2)34-12-18(37)35(24(34)39)10-16-20-26(33-22(28)32-20)27(40,41)17(11-36(26)23(29)30-16)31-21(38)14-6-5-7-15-19(14)42-9-8-25(15,3)4/h5-7,13,16-17,20,40-41H,8-12H2,1-4H3,(H2,29,30)(H,31,38)(H3,28,32,33)/t16-,17-,20-,26-/m0/s1
• InChIKey: GXBRAVILLHUDBL-CVJKZBOTSA-N
• XLogP: -1.81
• TPSA: 211.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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,9S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-propan-2-ylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?

The IUPAC name of N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-propan-2-ylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide (CID 146530622) is N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-propan-2-ylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide.

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

The canonical SMILES for N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-propan-2-ylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide is CC(C)N1CC(=O)N(C[C@@H]2N=C(N)N3C[C@H](NC(=O)c4cccc5c4OCCC5(C)C)C(O)(O)[C@@]34NC(N)=N[C@@H]24)C1=O.

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

The InChIKey is GXBRAVILLHUDBL-CVJKZBOTSA-N. The full InChI is InChI=1S/C27H37N9O6/c1-13(2)34-12-18(37)35(24(34)39)10-16-20-26(33-22(28)32-20)27(40,41)17(11-36(26)23(29)30-16)31-21(38)14-6-5-7-15-19(14)42-9-8-25(15,3)4/h5-7,13,16-17,20,40-41H,8-12H2,1-4H3,(H2,29,30)(H,31,38)(H3,28,32,33)/t16-,17-,20-,26-/m0/s1.

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

N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-propan-2-ylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide has a molecular weight of 583.65 g/mol, XLogP of -1.81, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-propan-2-ylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide is sourced from PubChem (CID 146530622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).