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-3-ium-9-yl]-6,6-dimethyl-7,8-dihydro-5H-naphthalene-1-carboxamide

C31H38N9O5+ — CID 164845896

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-3-ium-9-yl]-6,6-dimethyl-7,8-dihydro-5H-naphthalene-1-carboxamide

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-3-ium-9-yl]-6,6-dimethyl-7,8-dihydro-5H-naphthalene-1-carboxamide (PubChem CID 164845896) has the molecular formula C31H38N9O5+ and a molecular weight of 616.70 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-3-ium-9-yl]-6,6-dimethyl-7,8-dihydro-5H-naphthalene-1-carboxamide.

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-3-ium-9-yl]-6,6-dimethyl-7,8-dihydro-5H-naphthalene-1-carboxamide
• PubChem CID: 164845896
• Molecular Formula: C31H38N9O5+
• Molecular Weight: 616.70 g/mol
• Exact Mass: 616.30
• 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-3-ium-9-yl]-6,6-dimethyl-7,8-dihydro-5H-naphthalene-1-carboxamide
• SMILES: CC1(C)CCc2c(cccc2C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CN(c5ccccc5)C4=O)[C@@H]4[NH+]=C(N)N[C@@]43C2(O)O)C1
• InChI: InChI=1S/C31H37N9O5/c1-29(2)12-11-19-17(13-29)7-6-10-20(19)25(42)35-22-15-40-27(33)34-21(24-30(40,31(22,44)45)37-26(32)36-24)14-39-23(41)16-38(28(39)43)18-8-4-3-5-9-18/h3-10,21-22,24,44-45H,11-16H2,1-2H3,(H2,33,34)(H,35,42)(H3,32,36,37)/p+1/t21-,22?,24-,30-/m0/s1
• InChIKey: SCKWDYHVPYVHOI-CFLQOTKGSA-O
• XLogP: -2.47
• TPSA: 203.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.70
LogP ≤ 5	-2.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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-3-ium-9-yl]-6,6-dimethyl-7,8-dihydro-5H-naphthalene-1-carboxamide?

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-3-ium-9-yl]-6,6-dimethyl-7,8-dihydro-5H-naphthalene-1-carboxamide (CID 164845896) 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-3-ium-9-yl]-6,6-dimethyl-7,8-dihydro-5H-naphthalene-1-carboxamide.

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-3-ium-9-yl]-6,6-dimethyl-7,8-dihydro-5H-naphthalene-1-carboxamide?

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-3-ium-9-yl]-6,6-dimethyl-7,8-dihydro-5H-naphthalene-1-carboxamide is CC1(C)CCc2c(cccc2C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CN(c5ccccc5)C4=O)[C@@H]4[NH+]=C(N)N[C@@]43C2(O)O)C1.

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-3-ium-9-yl]-6,6-dimethyl-7,8-dihydro-5H-naphthalene-1-carboxamide?

The InChIKey is SCKWDYHVPYVHOI-CFLQOTKGSA-O. The full InChI is InChI=1S/C31H37N9O5/c1-29(2)12-11-19-17(13-29)7-6-10-20(19)25(42)35-22-15-40-27(33)34-21(24-30(40,31(22,44)45)37-26(32)36-24)14-39-23(41)16-38(28(39)43)18-8-4-3-5-9-18/h3-10,21-22,24,44-45H,11-16H2,1-2H3,(H2,33,34)(H,35,42)(H3,32,36,37)/p+1/t21-,22?,24-,30-/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-3-ium-9-yl]-6,6-dimethyl-7,8-dihydro-5H-naphthalene-1-carboxamide?

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-3-ium-9-yl]-6,6-dimethyl-7,8-dihydro-5H-naphthalene-1-carboxamide has a molecular weight of 616.70 g/mol, XLogP of -2.47, 5 rotatable bonds, 7 hydrogen bond donors, and 10 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-3-ium-9-yl]-6,6-dimethyl-7,8-dihydro-5H-naphthalene-1-carboxamide is sourced from PubChem (CID 164845896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).