8-methoxy-2,3,6,7,8,9-hexahydro-1H-purine-2,6-diol

C6H12N4O3 — CID 163984169

IUPAC8-methoxy-2,3,6,7,8,9-hexahydro-1H-purine-2,6-diol
SMILESCOC1NC2=C(N1)C(O)NC(O)N2
InChIInChI=1S/C6H12N4O3/c1-13-6-7-2-3(9-6)8-5(12)10-4(2)11/h4-12H,1H3
InChIKeyTUVMZTNIYSHBER-UHFFFAOYSA-N
MW188.19 g/mol
LogP-2.93
Rot. Bonds1

About 8-methoxy-2,3,6,7,8,9-hexahydro-1H-purine-2,6-diol

8-methoxy-2,3,6,7,8,9-hexahydro-1H-purine-2,6-diol (PubChem CID 163984169) has the molecular formula C6H12N4O3 and a molecular weight of 188.19 g/mol. Its IUPAC name is 8-methoxy-2,3,6,7,8,9-hexahydro-1H-purine-2,6-diol.

Molecular Properties

Compound Name8-methoxy-2,3,6,7,8,9-hexahydro-1H-purine-2,6-diol
PubChem CID163984169
Molecular FormulaC6H12N4O3
Molecular Weight188.19 g/mol
Exact Mass188.09
IUPAC Name8-methoxy-2,3,6,7,8,9-hexahydro-1H-purine-2,6-diol
SMILESCOC1NC2=C(N1)C(O)NC(O)N2
InChIInChI=1S/C6H12N4O3/c1-13-6-7-2-3(9-6)8-5(12)10-4(2)11/h4-12H,1H3
InChIKeyTUVMZTNIYSHBER-UHFFFAOYSA-N
XLogP-2.93
TPSA97.81 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500188.19
LogP ≤ 5-2.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2,3,6,7,8,9-hexahydro-1H-purine-2,6-diol?
The IUPAC name of 8-methoxy-2,3,6,7,8,9-hexahydro-1H-purine-2,6-diol (CID 163984169) is 8-methoxy-2,3,6,7,8,9-hexahydro-1H-purine-2,6-diol.
What is the SMILES notation for 8-methoxy-2,3,6,7,8,9-hexahydro-1H-purine-2,6-diol?
The canonical SMILES for 8-methoxy-2,3,6,7,8,9-hexahydro-1H-purine-2,6-diol is COC1NC2=C(N1)C(O)NC(O)N2.
What is the InChIKey of 8-methoxy-2,3,6,7,8,9-hexahydro-1H-purine-2,6-diol?
The InChIKey is TUVMZTNIYSHBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O3/c1-13-6-7-2-3(9-6)8-5(12)10-4(2)11/h4-12H,1H3.
What are the key properties of 8-methoxy-2,3,6,7,8,9-hexahydro-1H-purine-2,6-diol?
8-methoxy-2,3,6,7,8,9-hexahydro-1H-purine-2,6-diol has a molecular weight of 188.19 g/mol, XLogP of -2.93, 1 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2,3,6,7,8,9-hexahydro-1H-purine-2,6-diol is sourced from PubChem (CID 163984169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).