[(3aS,4R,9R,10aS)-2-amino-5,10,10-trihydroxy-4-(hydroxymethyl)-6-imino-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] sulfate

C9H15N6O8S- — CID 132583453

About [(3aS,4R,9R,10aS)-2-amino-5,10,10-trihydroxy-4-(hydroxymethyl)-6-imino-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] sulfate

[(3aS,4R,9R,10aS)-2-amino-5,10,10-trihydroxy-4-(hydroxymethyl)-6-imino-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] sulfate (PubChem CID 132583453) has the molecular formula C9H15N6O8S- and a molecular weight of 367.32 g/mol. Its IUPAC name is [(3aS,4R,9R,10aS)-2-amino-5,10,10-trihydroxy-4-(hydroxymethyl)-6-imino-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] sulfate.

Molecular Properties

• Compound Name: [(3aS,4R,9R,10aS)-2-amino-5,10,10-trihydroxy-4-(hydroxymethyl)-6-imino-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] sulfate
• PubChem CID: 132583453
• Molecular Formula: C9H15N6O8S-
• Molecular Weight: 367.32 g/mol
• Exact Mass: 367.07
• IUPAC Name: [(3aS,4R,9R,10aS)-2-amino-5,10,10-trihydroxy-4-(hydroxymethyl)-6-imino-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] sulfate
• SMILES: [H]/N=C1\N(O)[C@@H](CO)[C@@H]2N=C(N)N[C@]23N1C[C@@H](OS(=O)(=O)[O-])C3(O)O
• 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/h3-5,11,16-19H,1-2H2,(H3,10,12,13)(H,20,21,22)/p-1/b11-7-/t3-,4+,5-,8-/m0/s1
• InChIKey: AXKNFGCPJPRVCA-CKMNZBBGSA-M
• XLogP: -5.19
• TPSA: 228.09 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	367.32
LogP ≤ 5	-5.19
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,9R,10aS)-2-amino-5,10,10-trihydroxy-4-(hydroxymethyl)-6-imino-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] sulfate?

The IUPAC name of [(3aS,4R,9R,10aS)-2-amino-5,10,10-trihydroxy-4-(hydroxymethyl)-6-imino-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] sulfate (CID 132583453) is [(3aS,4R,9R,10aS)-2-amino-5,10,10-trihydroxy-4-(hydroxymethyl)-6-imino-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] sulfate.

What is the SMILES notation for [(3aS,4R,9R,10aS)-2-amino-5,10,10-trihydroxy-4-(hydroxymethyl)-6-imino-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] sulfate?

The canonical SMILES for [(3aS,4R,9R,10aS)-2-amino-5,10,10-trihydroxy-4-(hydroxymethyl)-6-imino-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] sulfate is [H]/N=C1\N(O)[C@@H](CO)[C@@H]2N=C(N)N[C@]23N1C[C@@H](OS(=O)(=O)[O-])C3(O)O.

What is the InChIKey of [(3aS,4R,9R,10aS)-2-amino-5,10,10-trihydroxy-4-(hydroxymethyl)-6-imino-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] sulfate?

The InChIKey is AXKNFGCPJPRVCA-CKMNZBBGSA-M. 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/h3-5,11,16-19H,1-2H2,(H3,10,12,13)(H,20,21,22)/p-1/b11-7-/t3-,4+,5-,8-/m0/s1.

What are the key properties of [(3aS,4R,9R,10aS)-2-amino-5,10,10-trihydroxy-4-(hydroxymethyl)-6-imino-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] sulfate?

[(3aS,4R,9R,10aS)-2-amino-5,10,10-trihydroxy-4-(hydroxymethyl)-6-imino-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] sulfate has a molecular weight of 367.32 g/mol, XLogP of -5.19, 3 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,9R,10aS)-2-amino-5,10,10-trihydroxy-4-(hydroxymethyl)-6-imino-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] sulfate is sourced from PubChem (CID 132583453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).