2-amino-9-(2-hydroxyethoxymethyl)-7-methylpurin-9-ium-6-olate

C9H13N5O3 — CID 5270678

IUPAC2-amino-9-(2-hydroxyethoxymethyl)-7-methylpurin-9-ium-6-olate
SMILESCn1c[n+](COCCO)c2nc(N)nc([O-])c21
InChIInChI=1S/C9H13N5O3/c1-13-4-14(5-17-3-2-15)7-6(13)8(16)12-9(10)11-7/h4,15H,2-3,5H2,1H3,(H2-,10,11,12,16)
InChIKeyBLPRWCBEGRNEDC-UHFFFAOYSA-N
MW239.23 g/mol
LogP-2.12
Rot. Bonds4

About 2-amino-9-(2-hydroxyethoxymethyl)-7-methylpurin-9-ium-6-olate

2-amino-9-(2-hydroxyethoxymethyl)-7-methylpurin-9-ium-6-olate (PubChem CID 5270678) has the molecular formula C9H13N5O3 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-amino-9-(2-hydroxyethoxymethyl)-7-methylpurin-9-ium-6-olate.

Molecular Properties

Compound Name2-amino-9-(2-hydroxyethoxymethyl)-7-methylpurin-9-ium-6-olate
PubChem CID5270678
Molecular FormulaC9H13N5O3
Molecular Weight239.23 g/mol
Exact Mass239.10
IUPAC Name2-amino-9-(2-hydroxyethoxymethyl)-7-methylpurin-9-ium-6-olate
SMILESCn1c[n+](COCCO)c2nc(N)nc([O-])c21
InChIInChI=1S/C9H13N5O3/c1-13-4-14(5-17-3-2-15)7-6(13)8(16)12-9(10)11-7/h4,15H,2-3,5H2,1H3,(H2-,10,11,12,16)
InChIKeyBLPRWCBEGRNEDC-UHFFFAOYSA-N
XLogP-2.12
TPSA113.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-2.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-amino-9-(2-hydroxyethoxymethyl)-7-methylpurin-9-ium-6-olate?
The IUPAC name of 2-amino-9-(2-hydroxyethoxymethyl)-7-methylpurin-9-ium-6-olate (CID 5270678) is 2-amino-9-(2-hydroxyethoxymethyl)-7-methylpurin-9-ium-6-olate.
What is the SMILES notation for 2-amino-9-(2-hydroxyethoxymethyl)-7-methylpurin-9-ium-6-olate?
The canonical SMILES for 2-amino-9-(2-hydroxyethoxymethyl)-7-methylpurin-9-ium-6-olate is Cn1c[n+](COCCO)c2nc(N)nc([O-])c21.
What is the InChIKey of 2-amino-9-(2-hydroxyethoxymethyl)-7-methylpurin-9-ium-6-olate?
The InChIKey is BLPRWCBEGRNEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O3/c1-13-4-14(5-17-3-2-15)7-6(13)8(16)12-9(10)11-7/h4,15H,2-3,5H2,1H3,(H2-,10,11,12,16).
What are the key properties of 2-amino-9-(2-hydroxyethoxymethyl)-7-methylpurin-9-ium-6-olate?
2-amino-9-(2-hydroxyethoxymethyl)-7-methylpurin-9-ium-6-olate has a molecular weight of 239.23 g/mol, XLogP of -2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(2-hydroxyethoxymethyl)-7-methylpurin-9-ium-6-olate is sourced from PubChem (CID 5270678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).