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

C23H35N8O4+ — CID 162693866

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

N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(dimethylamino)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide (PubChem CID 162693866) has the molecular formula C23H35N8O4+ and a molecular weight of 487.59 g/mol. Its IUPAC name is N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(dimethylamino)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide.

Molecular Properties

• Compound Name: N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(dimethylamino)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
• PubChem CID: 162693866
• Molecular Formula: C23H35N8O4+
• Molecular Weight: 487.59 g/mol
• Exact Mass: 487.28
• IUPAC Name: N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(dimethylamino)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
• SMILES: CN(C)C[C@@H]1N=C(N)N2C[C@H](NC(=O)c3cccc4c3OCCC4(C)C)C(O)(O)[C@@]23NC(N)=[NH+][C@@H]13
• InChI: InChI=1S/C23H34N8O4/c1-21(2)8-9-35-16-12(6-5-7-13(16)21)18(32)27-15-11-31-20(25)26-14(10-30(3)4)17-22(31,23(15,33)34)29-19(24)28-17/h5-7,14-15,17,33-34H,8-11H2,1-4H3,(H2,25,26)(H,27,32)(H3,24,28,29)/p+1/t14-,15-,17-,22-/m0/s1
• InChIKey: PUNQYEHSOODSHD-XVIDLNRXSA-O
• XLogP: -3.84
• TPSA: 175.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.59
LogP ≤ 5	-3.84
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'}

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(dimethylamino)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?

The IUPAC name of N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(dimethylamino)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide (CID 162693866) is N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(dimethylamino)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-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-[(dimethylamino)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?

The canonical SMILES for N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(dimethylamino)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide is CN(C)C[C@@H]1N=C(N)N2C[C@H](NC(=O)c3cccc4c3OCCC4(C)C)C(O)(O)[C@@]23NC(N)=[NH+][C@@H]13.

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

The InChIKey is PUNQYEHSOODSHD-XVIDLNRXSA-O. The full InChI is InChI=1S/C23H34N8O4/c1-21(2)8-9-35-16-12(6-5-7-13(16)21)18(32)27-15-11-31-20(25)26-14(10-30(3)4)17-22(31,23(15,33)34)29-19(24)28-17/h5-7,14-15,17,33-34H,8-11H2,1-4H3,(H2,25,26)(H,27,32)(H3,24,28,29)/p+1/t14-,15-,17-,22-/m0/s1.

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

N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(dimethylamino)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide has a molecular weight of 487.59 g/mol, XLogP of -3.84, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(dimethylamino)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide is sourced from PubChem (CID 162693866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).