2-amino-9-(2-aminoethoxymethyl)-1H-purin-6-one

C8H12N6O2 — CID 135465372

IUPAC2-amino-9-(2-aminoethoxymethyl)-1H-purin-6-one
SMILESNCCOCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C8H12N6O2/c9-1-2-16-4-14-3-11-5-6(14)12-8(10)13-7(5)15/h3H,1-2,4,9H2,(H3,10,12,13,15)
InChIKeyBKUQORFZMZLJRL-UHFFFAOYSA-N
MW224.22 g/mol
LogP-1.37
Rot. Bonds4

About 2-amino-9-(2-aminoethoxymethyl)-1H-purin-6-one

2-amino-9-(2-aminoethoxymethyl)-1H-purin-6-one (PubChem CID 135465372) has the molecular formula C8H12N6O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is 2-amino-9-(2-aminoethoxymethyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-(2-aminoethoxymethyl)-1H-purin-6-one
PubChem CID135465372
Molecular FormulaC8H12N6O2
Molecular Weight224.22 g/mol
Exact Mass224.10
IUPAC Name2-amino-9-(2-aminoethoxymethyl)-1H-purin-6-one
SMILESNCCOCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C8H12N6O2/c9-1-2-16-4-14-3-11-5-6(14)12-8(10)13-7(5)15/h3H,1-2,4,9H2,(H3,10,12,13,15)
InChIKeyBKUQORFZMZLJRL-UHFFFAOYSA-N
XLogP-1.37
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-1.37
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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Related Compounds

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Valacyclovir Hydrochloride
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7-Methylguanine
CID 135398679
P-((2-(2-Amino-1,6-dihydro-6-oxo-9H-purin-9-yl)ethoxy)methyl)phosphonic acid
CID 135409438
9-Methylguanine
CID 135403591
N-(6,7-dihydro-6-oxo-1H-purin-2-yl)acetamide
CID 135432176
Diacetylacyclovir
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Acyclovir triphosphate
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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(2-aminoethoxymethyl)-1H-purin-6-one?
The IUPAC name of 2-amino-9-(2-aminoethoxymethyl)-1H-purin-6-one (CID 135465372) is 2-amino-9-(2-aminoethoxymethyl)-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-(2-aminoethoxymethyl)-1H-purin-6-one?
The canonical SMILES for 2-amino-9-(2-aminoethoxymethyl)-1H-purin-6-one is NCCOCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-(2-aminoethoxymethyl)-1H-purin-6-one?
The InChIKey is BKUQORFZMZLJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6O2/c9-1-2-16-4-14-3-11-5-6(14)12-8(10)13-7(5)15/h3H,1-2,4,9H2,(H3,10,12,13,15).
What are the key properties of 2-amino-9-(2-aminoethoxymethyl)-1H-purin-6-one?
2-amino-9-(2-aminoethoxymethyl)-1H-purin-6-one has a molecular weight of 224.22 g/mol, XLogP of -1.37, 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-aminoethoxymethyl)-1H-purin-6-one is sourced from PubChem (CID 135465372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).