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

C9H18N6O3+2 — CID 58611746

IUPAC2,6-diamino-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-10,10-diol
SMILESNC1=[NH+]C2C(CO)NC(N)=[N+]3CCC(O)(O)C23N1
InChIInChI=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+2
InChIKeyACPBDQOXHBHYKS-UHFFFAOYSA-P
MW258.28 g/mol
LogP-6.57
Rot. Bonds1

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

2,6-diamino-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-10,10-diol (PubChem CID 58611746) has the molecular formula C9H18N6O3+2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2,6-diamino-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-10,10-diol.

Molecular Properties

Compound Name2,6-diamino-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-10,10-diol
PubChem CID58611746
Molecular FormulaC9H18N6O3+2
Molecular Weight258.28 g/mol
Exact Mass258.14
IUPAC Name2,6-diamino-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-10,10-diol
SMILESNC1=[NH+]C2C(CO)NC(N)=[N+]3CCC(O)(O)C23N1
InChIInChI=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+2
InChIKeyACPBDQOXHBHYKS-UHFFFAOYSA-P
XLogP-6.57
TPSA153.77 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.28
LogP ≤ 5-6.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-10,10-diol?
The IUPAC name of 2,6-diamino-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-10,10-diol (CID 58611746) is 2,6-diamino-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-10,10-diol.
What is the SMILES notation for 2,6-diamino-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-10,10-diol?
The canonical SMILES for 2,6-diamino-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-10,10-diol is NC1=[NH+]C2C(CO)NC(N)=[N+]3CCC(O)(O)C23N1.
What is the InChIKey of 2,6-diamino-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-10,10-diol?
The InChIKey is ACPBDQOXHBHYKS-UHFFFAOYSA-P. 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+2.
What are the key properties of 2,6-diamino-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-10,10-diol?
2,6-diamino-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-10,10-diol has a molecular weight of 258.28 g/mol, XLogP of -6.57, 1 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-4-(hydroxymethyl)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-10,10-diol is sourced from PubChem (CID 58611746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).