2,6-diamino-1-hydroxy-4-(hydroxymethyl)-10-methyl-3,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-1,7-diium-10-ol

C10H20N6O3+2 — CID 123957581

About 2,6-diamino-1-hydroxy-4-(hydroxymethyl)-10-methyl-3,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-1,7-diium-10-ol

2,6-diamino-1-hydroxy-4-(hydroxymethyl)-10-methyl-3,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-1,7-diium-10-ol (PubChem CID 123957581) has the molecular formula C10H20N6O3+2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 2,6-diamino-1-hydroxy-4-(hydroxymethyl)-10-methyl-3,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-1,7-diium-10-ol.

Molecular Properties

• Compound Name: 2,6-diamino-1-hydroxy-4-(hydroxymethyl)-10-methyl-3,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-1,7-diium-10-ol
• PubChem CID: 123957581
• Molecular Formula: C10H20N6O3+2
• Molecular Weight: 272.31 g/mol
• Exact Mass: 272.16
• IUPAC Name: 2,6-diamino-1-hydroxy-4-(hydroxymethyl)-10-methyl-3,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-1,7-diium-10-ol
• SMILES: CC1(O)CC[N+]2=C(N)NC(CO)C3NC(N)=[N+](O)C321
• InChI: InChI=1S/C10H18N6O3/c1-9(18)2-3-15-7(11)13-5(4-17)6-10(9,15)16(19)8(12)14-6/h5-6,17-19H,2-4H2,1H3,(H4,11,12,13,14)/p+2
• InChIKey: CZRCGLMFYXNBLR-UHFFFAOYSA-P
• XLogP: -4.18
• TPSA: 142.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	272.31
LogP ≤ 5	-4.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-1-hydroxy-4-(hydroxymethyl)-10-methyl-3,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-1,7-diium-10-ol?

The IUPAC name of 2,6-diamino-1-hydroxy-4-(hydroxymethyl)-10-methyl-3,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-1,7-diium-10-ol (CID 123957581) is 2,6-diamino-1-hydroxy-4-(hydroxymethyl)-10-methyl-3,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-1,7-diium-10-ol.

What is the SMILES notation for 2,6-diamino-1-hydroxy-4-(hydroxymethyl)-10-methyl-3,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-1,7-diium-10-ol?

The canonical SMILES for 2,6-diamino-1-hydroxy-4-(hydroxymethyl)-10-methyl-3,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-1,7-diium-10-ol is CC1(O)CC[N+]2=C(N)NC(CO)C3NC(N)=[N+](O)C321.

What is the InChIKey of 2,6-diamino-1-hydroxy-4-(hydroxymethyl)-10-methyl-3,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-1,7-diium-10-ol?

The InChIKey is CZRCGLMFYXNBLR-UHFFFAOYSA-P. The full InChI is InChI=1S/C10H18N6O3/c1-9(18)2-3-15-7(11)13-5(4-17)6-10(9,15)16(19)8(12)14-6/h5-6,17-19H,2-4H2,1H3,(H4,11,12,13,14)/p+2.

What are the key properties of 2,6-diamino-1-hydroxy-4-(hydroxymethyl)-10-methyl-3,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-1,7-diium-10-ol?

2,6-diamino-1-hydroxy-4-(hydroxymethyl)-10-methyl-3,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-1,7-diium-10-ol has a molecular weight of 272.31 g/mol, XLogP of -4.18, 1 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-diamino-1-hydroxy-4-(hydroxymethyl)-10-methyl-3,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-1,7-diium-10-ol is sourced from PubChem (CID 123957581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).