8-(hydroxymethyl)-3,7-dihydropurine-2,6-dione

C6H6N4O3 — CID 115647659

IUPAC8-(hydroxymethyl)-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(CO)nc2[nH]1
InChIInChI=1S/C6H6N4O3/c11-1-2-7-3-4(8-2)9-6(13)10-5(3)12/h11H,1H2,(H3,7,8,9,10,12,13)
InChIKeyBDLZPPMKLFFYMZ-UHFFFAOYSA-N
MW182.14 g/mol
LogP-1.57
Rot. Bonds1

About 8-(hydroxymethyl)-3,7-dihydropurine-2,6-dione

8-(hydroxymethyl)-3,7-dihydropurine-2,6-dione (PubChem CID 115647659) has the molecular formula C6H6N4O3 and a molecular weight of 182.14 g/mol. Its IUPAC name is 8-(hydroxymethyl)-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(hydroxymethyl)-3,7-dihydropurine-2,6-dione
PubChem CID115647659
Molecular FormulaC6H6N4O3
Molecular Weight182.14 g/mol
Exact Mass182.04
IUPAC Name8-(hydroxymethyl)-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(CO)nc2[nH]1
InChIInChI=1S/C6H6N4O3/c11-1-2-7-3-4(8-2)9-6(13)10-5(3)12/h11H,1H2,(H3,7,8,9,10,12,13)
InChIKeyBDLZPPMKLFFYMZ-UHFFFAOYSA-N
XLogP-1.57
TPSA114.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 5-1.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(hydroxymethyl)-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-(hydroxymethyl)-3,7-dihydropurine-2,6-dione (CID 115647659) is 8-(hydroxymethyl)-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(hydroxymethyl)-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-(hydroxymethyl)-3,7-dihydropurine-2,6-dione is O=c1[nH]c(=O)c2[nH]c(CO)nc2[nH]1.
What is the InChIKey of 8-(hydroxymethyl)-3,7-dihydropurine-2,6-dione?
The InChIKey is BDLZPPMKLFFYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O3/c11-1-2-7-3-4(8-2)9-6(13)10-5(3)12/h11H,1H2,(H3,7,8,9,10,12,13).
What are the key properties of 8-(hydroxymethyl)-3,7-dihydropurine-2,6-dione?
8-(hydroxymethyl)-3,7-dihydropurine-2,6-dione has a molecular weight of 182.14 g/mol, XLogP of -1.57, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(hydroxymethyl)-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 115647659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).