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

C9H15N5O3 — CID 135754931

IUPAC2-amino-9-(2-hydroxyethoxymethyl)-7-methyl-1,8-dihydropurin-6-one
SMILESCN1CN(COCCO)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C9H15N5O3/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)
InChIKeyLRDJNZYQLUUOAJ-UHFFFAOYSA-N
MW241.25 g/mol
LogP-1.47
Rot. Bonds4

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

2-amino-9-(2-hydroxyethoxymethyl)-7-methyl-1,8-dihydropurin-6-one (PubChem CID 135754931) has the molecular formula C9H15N5O3 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-amino-9-(2-hydroxyethoxymethyl)-7-methyl-1,8-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-9-(2-hydroxyethoxymethyl)-7-methyl-1,8-dihydropurin-6-one
PubChem CID135754931
Molecular FormulaC9H15N5O3
Molecular Weight241.25 g/mol
Exact Mass241.12
IUPAC Name2-amino-9-(2-hydroxyethoxymethyl)-7-methyl-1,8-dihydropurin-6-one
SMILESCN1CN(COCCO)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C9H15N5O3/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)
InChIKeyLRDJNZYQLUUOAJ-UHFFFAOYSA-N
XLogP-1.47
TPSA107.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-1.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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?
The IUPAC name of 2-amino-9-(2-hydroxyethoxymethyl)-7-methyl-1,8-dihydropurin-6-one (CID 135754931) is 2-amino-9-(2-hydroxyethoxymethyl)-7-methyl-1,8-dihydropurin-6-one.
What is the SMILES notation for 2-amino-9-(2-hydroxyethoxymethyl)-7-methyl-1,8-dihydropurin-6-one?
The canonical SMILES for 2-amino-9-(2-hydroxyethoxymethyl)-7-methyl-1,8-dihydropurin-6-one is CN1CN(COCCO)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of 2-amino-9-(2-hydroxyethoxymethyl)-7-methyl-1,8-dihydropurin-6-one?
The InChIKey is LRDJNZYQLUUOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3/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).
What are the key properties of 2-amino-9-(2-hydroxyethoxymethyl)-7-methyl-1,8-dihydropurin-6-one?
2-amino-9-(2-hydroxyethoxymethyl)-7-methyl-1,8-dihydropurin-6-one has a molecular weight of 241.25 g/mol, XLogP of -1.47, 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 is sourced from PubChem (CID 135754931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).