2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one

C17H22N10O6 — CID 138393908

IUPAC2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2COCCOCOCCOCn2cnc3c(=O)[nH]c(N)nc32)c(=O)[nH]1
InChIInChI=1S/C17H22N10O6/c18-16-22-12-10(14(28)24-16)20-5-26(12)7-30-1-3-32-9-33-4-2-31-8-27-6-21-11-13(27)23-17(19)25-15(11)29/h5-6H,1-4,7-9H2,(H3,18,22,24,28)(H3,19,23,25,29)
InChIKeyJJFFDXJGVPFUQM-UHFFFAOYSA-N
MW462.43 g/mol
LogP-1.64
Rot. Bonds12

About 2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one

2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one (PubChem CID 138393908) has the molecular formula C17H22N10O6 and a molecular weight of 462.43 g/mol. Its IUPAC name is 2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one
PubChem CID138393908
Molecular FormulaC17H22N10O6
Molecular Weight462.43 g/mol
Exact Mass462.17
IUPAC Name2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2COCCOCOCCOCn2cnc3c(=O)[nH]c(N)nc32)c(=O)[nH]1
InChIInChI=1S/C17H22N10O6/c18-16-22-12-10(14(28)24-16)20-5-26(12)7-30-1-3-32-9-33-4-2-31-8-27-6-21-11-13(27)23-17(19)25-15(11)29/h5-6H,1-4,7-9H2,(H3,18,22,24,28)(H3,19,23,25,29)
InChIKeyJJFFDXJGVPFUQM-UHFFFAOYSA-N
XLogP-1.64
TPSA216.10 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.43
LogP ≤ 5-1.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-9-[2-(2-aminoethoxy)ethoxymethyl]-1H-purin-6-one
CID 135465380
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid
CID 135787101
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate
CID 135992007
2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;butanedioic acid
CID 135753375
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-N-methylphosphonamidic acid
CID 135992380
tetralithium;2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;dioxido-oxo-(phosphonatomethyl)-λ5-phosphane
CID 173301328
tris(2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate);dihydrochloride
CID 173044394
2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;prop-2-enoate
CID 135763277
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl hexanoate
CID 135465921
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl tridecanoate
CID 135937374
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one (CID 138393908) is 2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one is Nc1nc2c(ncn2COCCOCOCCOCn2cnc3c(=O)[nH]c(N)nc32)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one?
The InChIKey is JJFFDXJGVPFUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N10O6/c18-16-22-12-10(14(28)24-16)20-5-26(12)7-30-1-3-32-9-33-4-2-31-8-27-6-21-11-13(27)23-17(19)25-15(11)29/h5-6H,1-4,7-9H2,(H3,18,22,24,28)(H3,19,23,25,29).
What are the key properties of 2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one?
2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one has a molecular weight of 462.43 g/mol, XLogP of -1.64, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one is sourced from PubChem (CID 138393908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).