2-amino-9-[2-amino-6-(methoxyamino)purin-9-yl]-1H-purin-6-one

C11H11N11O2 — CID 170160535

IUPAC2-amino-9-[2-amino-6-(methoxyamino)purin-9-yl]-1H-purin-6-one
SMILESCONc1nc(N)nc2c1ncn2-n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H11N11O2/c1-24-20-6-4-7(17-10(12)16-6)21(2-14-4)22-3-15-5-8(22)18-11(13)19-9(5)23/h2-3H,1H3,(H3,12,16,17,20)(H3,13,18,19,23)
InChIKeyQIIHHQPQCLIGJZ-UHFFFAOYSA-N
MW329.28 g/mol
LogP-1.29
Rot. Bonds3

About 2-amino-9-[2-amino-6-(methoxyamino)purin-9-yl]-1H-purin-6-one

2-amino-9-[2-amino-6-(methoxyamino)purin-9-yl]-1H-purin-6-one (PubChem CID 170160535) has the molecular formula C11H11N11O2 and a molecular weight of 329.28 g/mol. Its IUPAC name is 2-amino-9-[2-amino-6-(methoxyamino)purin-9-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-amino-6-(methoxyamino)purin-9-yl]-1H-purin-6-one
PubChem CID170160535
Molecular FormulaC11H11N11O2
Molecular Weight329.28 g/mol
Exact Mass329.11
IUPAC Name2-amino-9-[2-amino-6-(methoxyamino)purin-9-yl]-1H-purin-6-one
SMILESCONc1nc(N)nc2c1ncn2-n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H11N11O2/c1-24-20-6-4-7(17-10(12)16-6)21(2-14-4)22-3-15-5-8(22)18-11(13)19-9(5)23/h2-3H,1H3,(H3,12,16,17,20)(H3,13,18,19,23)
InChIKeyQIIHHQPQCLIGJZ-UHFFFAOYSA-N
XLogP-1.29
TPSA180.47 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.28
LogP ≤ 5-1.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-1H-purin-6-one
CID 136657308
2-amino-9-(1-methoxyethyl)-1H-purin-6-one
CID 135996340
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
2-amino-9-cyclopentyl-1H-purin-6-one
CID 135408673
2-amino-9-(3,4-dimethoxyphenyl)-1H-purin-6-one
CID 135491182
2-amino-9-(2,4,5-trimethylphenyl)-1H-purin-6-one
CID 135958418
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one
CID 138393908
2-amino-9-(1-hydroxypropyl)-1H-purin-6-one
CID 137154787
2-amino-9-methyl-1H-purin-6-one;9-methyl-6-(propan-2-ylsulfanylmethoxy)purin-2-amine;2-methylsulfanylpropane
CID 159212445
2-amino-9-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]oxymethyl]-1H-purin-6-one
CID 135480731

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-amino-6-(methoxyamino)purin-9-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-amino-6-(methoxyamino)purin-9-yl]-1H-purin-6-one (CID 170160535) is 2-amino-9-[2-amino-6-(methoxyamino)purin-9-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-amino-6-(methoxyamino)purin-9-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-amino-6-(methoxyamino)purin-9-yl]-1H-purin-6-one is CONc1nc(N)nc2c1ncn2-n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-[2-amino-6-(methoxyamino)purin-9-yl]-1H-purin-6-one?
The InChIKey is QIIHHQPQCLIGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N11O2/c1-24-20-6-4-7(17-10(12)16-6)21(2-14-4)22-3-15-5-8(22)18-11(13)19-9(5)23/h2-3H,1H3,(H3,12,16,17,20)(H3,13,18,19,23).
What are the key properties of 2-amino-9-[2-amino-6-(methoxyamino)purin-9-yl]-1H-purin-6-one?
2-amino-9-[2-amino-6-(methoxyamino)purin-9-yl]-1H-purin-6-one has a molecular weight of 329.28 g/mol, XLogP of -1.29, 3 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-amino-6-(methoxyamino)purin-9-yl]-1H-purin-6-one is sourced from PubChem (CID 170160535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).