(3aS,4R,10aS)-2,6-diamino-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-10,10-diol

C9H17N6O3+ — CID 136801529

About (3aS,4R,10aS)-2,6-diamino-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-10,10-diol

(3aS,4R,10aS)-2,6-diamino-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-10,10-diol (PubChem CID 136801529) has the molecular formula C9H17N6O3+ and a molecular weight of 257.27 g/mol. Its IUPAC name is (3aS,4R,10aS)-2,6-diamino-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-10,10-diol.

Molecular Properties

• Compound Name: (3aS,4R,10aS)-2,6-diamino-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-10,10-diol
• PubChem CID: 136801529
• Molecular Formula: C9H17N6O3+
• Molecular Weight: 257.27 g/mol
• Exact Mass: 257.14
• IUPAC Name: (3aS,4R,10aS)-2,6-diamino-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-10,10-diol
• SMILES: NC1=N[C@H]2[C@H](CO)NC(N)=[N+]3CCC(O)(O)[C@]23N1
• InChI: InChI=1S/C9H16N6O3/c10-6-13-5-4(3-16)12-7(11)15-2-1-8(17,18)9(5,15)14-6/h4-5,16-18H,1-3H2,(H5,10,11,12,13,14)/p+1/t4-,5-,9-/m0/s1
• InChIKey: ACPBDQOXHBHYKS-PJPYAQQDSA-O
• XLogP: -4.65
• TPSA: 152.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	257.27
LogP ≤ 5	-4.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,10aS)-2,6-diamino-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-10,10-diol?

The IUPAC name of (3aS,4R,10aS)-2,6-diamino-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-10,10-diol (CID 136801529) is (3aS,4R,10aS)-2,6-diamino-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-10,10-diol.

What is the SMILES notation for (3aS,4R,10aS)-2,6-diamino-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-10,10-diol?

The canonical SMILES for (3aS,4R,10aS)-2,6-diamino-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-10,10-diol is NC1=N[C@H]2[C@H](CO)NC(N)=[N+]3CCC(O)(O)[C@]23N1.

What is the InChIKey of (3aS,4R,10aS)-2,6-diamino-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-10,10-diol?

The InChIKey is ACPBDQOXHBHYKS-PJPYAQQDSA-O. The full InChI is InChI=1S/C9H16N6O3/c10-6-13-5-4(3-16)12-7(11)15-2-1-8(17,18)9(5,15)14-6/h4-5,16-18H,1-3H2,(H5,10,11,12,13,14)/p+1/t4-,5-,9-/m0/s1.

What are the key properties of (3aS,4R,10aS)-2,6-diamino-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-10,10-diol?

(3aS,4R,10aS)-2,6-diamino-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-10,10-diol has a molecular weight of 257.27 g/mol, XLogP of -4.65, 1 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,10aS)-2,6-diamino-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-10,10-diol is sourced from PubChem (CID 136801529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).