2-amino-9-(2-hydroxyethoxymethyl)-7-methyl-1,8-dihydropurin-6-one iodide

C9H15IN5O3- — CID 135754930

IUPAC2-amino-9-(2-hydroxyethoxymethyl)-7-methyl-1,8-dihydropurin-6-one iodide
SMILESCN1CN(COCCO)c2nc(N)[nH]c(=O)c21.[I-]
InChIInChI=1S/C9H15N5O3.HI/c1-13-4-14(5-17-3-2-15)7-6(13)8(16)12-9(10)11-7;/h15H,2-5H2,1H3,(H3,10,11,12,16);1H/p-1
InChIKeyGIPKSOHURTUQLI-UHFFFAOYSA-M
MW368.16 g/mol
LogP-4.46
Rot. Bonds4

About 2-amino-9-(2-hydroxyethoxymethyl)-7-methyl-1,8-dihydropurin-6-one iodide

2-amino-9-(2-hydroxyethoxymethyl)-7-methyl-1,8-dihydropurin-6-one iodide (PubChem CID 135754930) has the molecular formula C9H15IN5O3- and a molecular weight of 368.16 g/mol. Its IUPAC name is 2-amino-9-(2-hydroxyethoxymethyl)-7-methyl-1,8-dihydropurin-6-one iodide.

Molecular Properties

Compound Name2-amino-9-(2-hydroxyethoxymethyl)-7-methyl-1,8-dihydropurin-6-one iodide
PubChem CID135754930
Molecular FormulaC9H15IN5O3-
Molecular Weight368.16 g/mol
Exact Mass368.02
IUPAC Name2-amino-9-(2-hydroxyethoxymethyl)-7-methyl-1,8-dihydropurin-6-one iodide
SMILESCN1CN(COCCO)c2nc(N)[nH]c(=O)c21.[I-]
InChIInChI=1S/C9H15N5O3.HI/c1-13-4-14(5-17-3-2-15)7-6(13)8(16)12-9(10)11-7;/h15H,2-5H2,1H3,(H3,10,11,12,16);1H/p-1
InChIKeyGIPKSOHURTUQLI-UHFFFAOYSA-M
XLogP-4.46
TPSA107.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.16
LogP ≤ 5-4.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(2-hydroxyethoxymethyl)-7-methyl-1,8-dihydropurin-6-one iodide?
The IUPAC name of 2-amino-9-(2-hydroxyethoxymethyl)-7-methyl-1,8-dihydropurin-6-one iodide (CID 135754930) is 2-amino-9-(2-hydroxyethoxymethyl)-7-methyl-1,8-dihydropurin-6-one iodide.
What is the SMILES notation for 2-amino-9-(2-hydroxyethoxymethyl)-7-methyl-1,8-dihydropurin-6-one iodide?
The canonical SMILES for 2-amino-9-(2-hydroxyethoxymethyl)-7-methyl-1,8-dihydropurin-6-one iodide is CN1CN(COCCO)c2nc(N)[nH]c(=O)c21.[I-].
What is the InChIKey of 2-amino-9-(2-hydroxyethoxymethyl)-7-methyl-1,8-dihydropurin-6-one iodide?
The InChIKey is GIPKSOHURTUQLI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H15N5O3.HI/c1-13-4-14(5-17-3-2-15)7-6(13)8(16)12-9(10)11-7;/h15H,2-5H2,1H3,(H3,10,11,12,16);1H/p-1.
What are the key properties of 2-amino-9-(2-hydroxyethoxymethyl)-7-methyl-1,8-dihydropurin-6-one iodide?
2-amino-9-(2-hydroxyethoxymethyl)-7-methyl-1,8-dihydropurin-6-one iodide has a molecular weight of 368.16 g/mol, XLogP of -4.46, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(2-hydroxyethoxymethyl)-7-methyl-1,8-dihydropurin-6-one iodide is sourced from PubChem (CID 135754930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).