N-[(4S,9S)-2,6-diamino-4-[(3-cyclopentyl-2,5-dioxoimidazolidin-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

C29H39N9O6 — CID 146530882

About N-[(4S,9S)-2,6-diamino-4-[(3-cyclopentyl-2,5-dioxoimidazolidin-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-[(4S,9S)-2,6-diamino-4-[(3-cyclopentyl-2,5-dioxoimidazolidin-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 146530882) has the molecular formula C29H39N9O6 and a molecular weight of 609.69 g/mol. Its IUPAC name is N-[(4S,9S)-2,6-diamino-4-[(3-cyclopentyl-2,5-dioxoimidazolidin-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-[(4S,9S)-2,6-diamino-4-[(3-cyclopentyl-2,5-dioxoimidazolidin-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: 146530882
• Molecular Formula: C29H39N9O6
• Molecular Weight: 609.69 g/mol
• Exact Mass: 609.30
• IUPAC Name: N-[(4S,9S)-2,6-diamino-4-[(3-cyclopentyl-2,5-dioxoimidazolidin-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: CC1(C)CCOc2c(C(=O)N[C@H]3CN4C(N)=N[C@@H](CN5C(=O)CN(C6CCCC6)C5=O)C5N=C(N)NC54C3(O)O)cccc21
• InChI: InChI=1S/C29H39N9O6/c1-27(2)10-11-44-21-16(8-5-9-17(21)27)23(40)33-19-13-38-25(31)32-18(22-28(38,29(19,42)43)35-24(30)34-22)12-37-20(39)14-36(26(37)41)15-6-3-4-7-15/h5,8-9,15,18-19,22,42-43H,3-4,6-7,10-14H2,1-2H3,(H2,31,32)(H,33,40)(H3,30,34,35)/t18-,19-,22?,28?/m0/s1
• InChIKey: IPJOARFXGAVVKD-JUOLNQEKSA-N
• XLogP: -1.27
• TPSA: 211.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	609.69
LogP ≤ 5	-1.27
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-[(4S,9S)-2,6-diamino-4-[(3-cyclopentyl-2,5-dioxoimidazolidin-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-[(4S,9S)-2,6-diamino-4-[(3-cyclopentyl-2,5-dioxoimidazolidin-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 146530882) is N-[(4S,9S)-2,6-diamino-4-[(3-cyclopentyl-2,5-dioxoimidazolidin-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-[(4S,9S)-2,6-diamino-4-[(3-cyclopentyl-2,5-dioxoimidazolidin-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-[(4S,9S)-2,6-diamino-4-[(3-cyclopentyl-2,5-dioxoimidazolidin-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 CC1(C)CCOc2c(C(=O)N[C@H]3CN4C(N)=N[C@@H](CN5C(=O)CN(C6CCCC6)C5=O)C5N=C(N)NC54C3(O)O)cccc21.

What is the InChIKey of N-[(4S,9S)-2,6-diamino-4-[(3-cyclopentyl-2,5-dioxoimidazolidin-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 IPJOARFXGAVVKD-JUOLNQEKSA-N. The full InChI is InChI=1S/C29H39N9O6/c1-27(2)10-11-44-21-16(8-5-9-17(21)27)23(40)33-19-13-38-25(31)32-18(22-28(38,29(19,42)43)35-24(30)34-22)12-37-20(39)14-36(26(37)41)15-6-3-4-7-15/h5,8-9,15,18-19,22,42-43H,3-4,6-7,10-14H2,1-2H3,(H2,31,32)(H,33,40)(H3,30,34,35)/t18-,19-,22?,28?/m0/s1.

What are the key properties of N-[(4S,9S)-2,6-diamino-4-[(3-cyclopentyl-2,5-dioxoimidazolidin-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-[(4S,9S)-2,6-diamino-4-[(3-cyclopentyl-2,5-dioxoimidazolidin-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 609.69 g/mol, XLogP of -1.27, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,9S)-2,6-diamino-4-[(3-cyclopentyl-2,5-dioxoimidazolidin-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 146530882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).