[(3aS,4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-9-yl] hydrogen sulfate

C9H16N6O8S — CID 135857196

About [(3aS,4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-9-yl] hydrogen sulfate

[(3aS,4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-9-yl] hydrogen sulfate (PubChem CID 135857196) has the molecular formula C9H16N6O8S and a molecular weight of 368.33 g/mol. Its IUPAC name is [(3aS,4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-9-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(3aS,4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-9-yl] hydrogen sulfate
• PubChem CID: 135857196
• Molecular Formula: C9H16N6O8S
• Molecular Weight: 368.33 g/mol
• Exact Mass: 368.08
• IUPAC Name: [(3aS,4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-9-yl] hydrogen sulfate
• SMILES: NC1=NC2[C@H](CO)[N+]([O-])=C(N)N3C[C@H](OS(=O)(=O)O)C(O)(O)C23N1
• InChI: InChI=1S/C9H16N6O8S/c10-6-12-5-3(2-16)15(19)7(11)14-1-4(23-24(20,21)22)9(17,18)8(5,14)13-6/h3-5,16-18H,1-2,11H2,(H3,10,12,13)(H,20,21,22)/t3-,4-,5?,8?/m0/s1
• InChIKey: NNLQWWBSWGCXDV-SNFSCWOTSA-N
• XLogP: -5.65
• TPSA: 230.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	368.33
LogP ≤ 5	-5.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-9-yl] hydrogen sulfate?

The IUPAC name of [(3aS,4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-9-yl] hydrogen sulfate (CID 135857196) is [(3aS,4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-9-yl] hydrogen sulfate.

What is the SMILES notation for [(3aS,4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-9-yl] hydrogen sulfate?

The canonical SMILES for [(3aS,4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-9-yl] hydrogen sulfate is NC1=NC2[C@H](CO)[N+]([O-])=C(N)N3C[C@H](OS(=O)(=O)O)C(O)(O)C23N1.

What is the InChIKey of [(3aS,4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-9-yl] hydrogen sulfate?

The InChIKey is NNLQWWBSWGCXDV-SNFSCWOTSA-N. The full InChI is InChI=1S/C9H16N6O8S/c10-6-12-5-3(2-16)15(19)7(11)14-1-4(23-24(20,21)22)9(17,18)8(5,14)13-6/h3-5,16-18H,1-2,11H2,(H3,10,12,13)(H,20,21,22)/t3-,4-,5?,8?/m0/s1.

What are the key properties of [(3aS,4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-9-yl] hydrogen sulfate?

[(3aS,4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-9-yl] hydrogen sulfate has a molecular weight of 368.33 g/mol, XLogP of -5.65, 3 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,9S)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-9-yl] hydrogen sulfate is sourced from PubChem (CID 135857196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).