3-hydroxy-6-methoxy-7H-purin-2-imine

C6H7N5O2 — CID 135604816

IUPAC3-hydroxy-6-methoxy-7H-purin-2-imine
SMILES[H]/N=c1\nc(OC)c2[nH]cnc2n1O
InChIInChI=1S/C6H7N5O2/c1-13-5-3-4(9-2-8-3)11(12)6(7)10-5/h2,7,12H,1H3,(H,8,9)/b7-6+
InChIKeyPDXBMSCGIBRGDX-VOTSOKGWSA-N
MW181.16 g/mol
LogP-0.52
Rot. Bonds1

About 3-hydroxy-6-methoxy-7H-purin-2-imine

3-hydroxy-6-methoxy-7H-purin-2-imine (PubChem CID 135604816) has the molecular formula C6H7N5O2 and a molecular weight of 181.16 g/mol. Its IUPAC name is 3-hydroxy-6-methoxy-7H-purin-2-imine.

Molecular Properties

Compound Name3-hydroxy-6-methoxy-7H-purin-2-imine
PubChem CID135604816
Molecular FormulaC6H7N5O2
Molecular Weight181.16 g/mol
Exact Mass181.06
IUPAC Name3-hydroxy-6-methoxy-7H-purin-2-imine
SMILES[H]/N=c1\nc(OC)c2[nH]cnc2n1O
InChIInChI=1S/C6H7N5O2/c1-13-5-3-4(9-2-8-3)11(12)6(7)10-5/h2,7,12H,1H3,(H,8,9)/b7-6+
InChIKeyPDXBMSCGIBRGDX-VOTSOKGWSA-N
XLogP-0.52
TPSA99.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.16
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-methoxy-7H-purin-2-imine?
The IUPAC name of 3-hydroxy-6-methoxy-7H-purin-2-imine (CID 135604816) is 3-hydroxy-6-methoxy-7H-purin-2-imine.
What is the SMILES notation for 3-hydroxy-6-methoxy-7H-purin-2-imine?
The canonical SMILES for 3-hydroxy-6-methoxy-7H-purin-2-imine is [H]/N=c1\nc(OC)c2[nH]cnc2n1O.
What is the InChIKey of 3-hydroxy-6-methoxy-7H-purin-2-imine?
The InChIKey is PDXBMSCGIBRGDX-VOTSOKGWSA-N. The full InChI is InChI=1S/C6H7N5O2/c1-13-5-3-4(9-2-8-3)11(12)6(7)10-5/h2,7,12H,1H3,(H,8,9)/b7-6+.
What are the key properties of 3-hydroxy-6-methoxy-7H-purin-2-imine?
3-hydroxy-6-methoxy-7H-purin-2-imine has a molecular weight of 181.16 g/mol, XLogP of -0.52, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-methoxy-7H-purin-2-imine is sourced from PubChem (CID 135604816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).