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

C11H21N6O4+ — CID 140770045

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

(3aS,4R,9S,10aS)-2,6-diamino-9-ethoxy-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-10,10-diol (PubChem CID 140770045) has the molecular formula C11H21N6O4+ and a molecular weight of 301.33 g/mol. Its IUPAC name is (3aS,4R,9S,10aS)-2,6-diamino-9-ethoxy-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-10,10-diol.

Molecular Properties

• Compound Name: (3aS,4R,9S,10aS)-2,6-diamino-9-ethoxy-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-10,10-diol
• PubChem CID: 140770045
• Molecular Formula: C11H21N6O4+
• Molecular Weight: 301.33 g/mol
• Exact Mass: 301.16
• IUPAC Name: (3aS,4R,9S,10aS)-2,6-diamino-9-ethoxy-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-10,10-diol
• SMILES: CCO[C@H]1C[N+]2=C(N)N[C@@H](CO)[C@@H]3N=C(N)N[C@@]32C1(O)O
• InChI: InChI=1S/C11H20N6O4/c1-2-21-6-3-17-9(13)14-5(4-18)7-10(17,11(6,19)20)16-8(12)15-7/h5-7,18-20H,2-4H2,1H3,(H5,12,13,14,15,16)/p+1/t5-,6-,7-,10-/m0/s1
• InChIKey: JTTJJCDKBIQVHT-QFNGTQGLSA-O
• XLogP: -4.64
• TPSA: 161.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	301.33
LogP ≤ 5	-4.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (3aS,4R,9S,10aS)-2,6-diamino-9-ethoxy-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-10,10-diol (CID 140770045) is (3aS,4R,9S,10aS)-2,6-diamino-9-ethoxy-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,9S,10aS)-2,6-diamino-9-ethoxy-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-10,10-diol?

The canonical SMILES for (3aS,4R,9S,10aS)-2,6-diamino-9-ethoxy-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-10,10-diol is CCO[C@H]1C[N+]2=C(N)N[C@@H](CO)[C@@H]3N=C(N)N[C@@]32C1(O)O.

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

The InChIKey is JTTJJCDKBIQVHT-QFNGTQGLSA-O. The full InChI is InChI=1S/C11H20N6O4/c1-2-21-6-3-17-9(13)14-5(4-18)7-10(17,11(6,19)20)16-8(12)15-7/h5-7,18-20H,2-4H2,1H3,(H5,12,13,14,15,16)/p+1/t5-,6-,7-,10-/m0/s1.

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

(3aS,4R,9S,10aS)-2,6-diamino-9-ethoxy-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-10,10-diol has a molecular weight of 301.33 g/mol, XLogP of -4.64, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,9S,10aS)-2,6-diamino-9-ethoxy-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-10,10-diol is sourced from PubChem (CID 140770045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).