9-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1,7-dihydropurin-9-ium-6-one

C10H11N4O3+ — CID 143388479

IUPAC9-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1,7-dihydropurin-9-ium-6-one
SMILESO=c1[nH]cnc2c1[nH]c[n+]2C1C=CC(CO)O1
InChIInChI=1S/C10H10N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h1-2,4-7,15H,3H2,(H,11,12,16)/p+1
InChIKeyTYQPBHYPIRLWKU-UHFFFAOYSA-O
MW235.22 g/mol
LogP-1.02
Rot. Bonds2

About 9-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1,7-dihydropurin-9-ium-6-one

9-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1,7-dihydropurin-9-ium-6-one (PubChem CID 143388479) has the molecular formula C10H11N4O3+ and a molecular weight of 235.22 g/mol. Its IUPAC name is 9-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1,7-dihydropurin-9-ium-6-one.

Molecular Properties

Compound Name9-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1,7-dihydropurin-9-ium-6-one
PubChem CID143388479
Molecular FormulaC10H11N4O3+
Molecular Weight235.22 g/mol
Exact Mass235.08
IUPAC Name9-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1,7-dihydropurin-9-ium-6-one
SMILESO=c1[nH]cnc2c1[nH]c[n+]2C1C=CC(CO)O1
InChIInChI=1S/C10H10N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h1-2,4-7,15H,3H2,(H,11,12,16)/p+1
InChIKeyTYQPBHYPIRLWKU-UHFFFAOYSA-O
XLogP-1.02
TPSA94.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1,7-dihydropurin-9-ium-6-one?
The IUPAC name of 9-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1,7-dihydropurin-9-ium-6-one (CID 143388479) is 9-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1,7-dihydropurin-9-ium-6-one.
What is the SMILES notation for 9-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1,7-dihydropurin-9-ium-6-one?
The canonical SMILES for 9-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1,7-dihydropurin-9-ium-6-one is O=c1[nH]cnc2c1[nH]c[n+]2C1C=CC(CO)O1.
What is the InChIKey of 9-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1,7-dihydropurin-9-ium-6-one?
The InChIKey is TYQPBHYPIRLWKU-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H10N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h1-2,4-7,15H,3H2,(H,11,12,16)/p+1.
What are the key properties of 9-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1,7-dihydropurin-9-ium-6-one?
9-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1,7-dihydropurin-9-ium-6-one has a molecular weight of 235.22 g/mol, XLogP of -1.02, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1,7-dihydropurin-9-ium-6-one is sourced from PubChem (CID 143388479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).