2-amino-9-[12-(2-amino-6-oxo-1H-purin-9-yl)dodeca-5,7-diynyl]-1H-purin-6-one

C22H24N10O2 — CID 136682581

IUPAC2-amino-9-[12-(2-amino-6-oxo-1H-purin-9-yl)dodeca-5,7-diynyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CCCCC#CC#CCCCCn2cnc3c(=O)[nH]c(N)nc32)c(=O)[nH]1
InChIInChI=1S/C22H24N10O2/c23-21-27-17-15(19(33)29-21)25-13-31(17)11-9-7-5-3-1-2-4-6-8-10-12-32-14-26-16-18(32)28-22(24)30-20(16)34/h13-14H,5-12H2,(H3,23,27,29,33)(H3,24,28,30,34)
InChIKeyZMAKXMMXWSVWQQ-UHFFFAOYSA-N
MW460.50 g/mol
LogP0.76
Rot. Bonds8

About 2-amino-9-[12-(2-amino-6-oxo-1H-purin-9-yl)dodeca-5,7-diynyl]-1H-purin-6-one

2-amino-9-[12-(2-amino-6-oxo-1H-purin-9-yl)dodeca-5,7-diynyl]-1H-purin-6-one (PubChem CID 136682581) has the molecular formula C22H24N10O2 and a molecular weight of 460.50 g/mol. Its IUPAC name is 2-amino-9-[12-(2-amino-6-oxo-1H-purin-9-yl)dodeca-5,7-diynyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[12-(2-amino-6-oxo-1H-purin-9-yl)dodeca-5,7-diynyl]-1H-purin-6-one
PubChem CID136682581
Molecular FormulaC22H24N10O2
Molecular Weight460.50 g/mol
Exact Mass460.21
IUPAC Name2-amino-9-[12-(2-amino-6-oxo-1H-purin-9-yl)dodeca-5,7-diynyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CCCCC#CC#CCCCCn2cnc3c(=O)[nH]c(N)nc32)c(=O)[nH]1
InChIInChI=1S/C22H24N10O2/c23-21-27-17-15(19(33)29-21)25-13-31(17)11-9-7-5-3-1-2-4-6-8-10-12-32-14-26-16-18(32)28-22(24)30-20(16)34/h13-14H,5-12H2,(H3,23,27,29,33)(H3,24,28,30,34)
InChIKeyZMAKXMMXWSVWQQ-UHFFFAOYSA-N
XLogP0.76
TPSA179.18 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-amino-9-[12-(2-amino-6-oxo-1H-purin-9-yl)dodeca-5,7-diynyl]-1H-purin-6-one with MolForge

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Launch Full Analysis

Related Compounds

2-amino-9-tricosa-10,12-diynyl-1H-purin-6-one
CID 136682583
2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415593
2-amino-9-octyl-1H-purin-6-one
CID 135415590
4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid
CID 135972449
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one
CID 136756758
2-amino-9-[5-(methylsulfonimidoyl)pentyl]-1H-purin-6-one
CID 135432866
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one
CID 175411910
2-amino-9-[3-(phosphonatomethylsulfanyl)propyl]-1H-purin-6-one
CID 172638073
[2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] acetate
CID 135428158

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[12-(2-amino-6-oxo-1H-purin-9-yl)dodeca-5,7-diynyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[12-(2-amino-6-oxo-1H-purin-9-yl)dodeca-5,7-diynyl]-1H-purin-6-one (CID 136682581) is 2-amino-9-[12-(2-amino-6-oxo-1H-purin-9-yl)dodeca-5,7-diynyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[12-(2-amino-6-oxo-1H-purin-9-yl)dodeca-5,7-diynyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[12-(2-amino-6-oxo-1H-purin-9-yl)dodeca-5,7-diynyl]-1H-purin-6-one is Nc1nc2c(ncn2CCCCC#CC#CCCCCn2cnc3c(=O)[nH]c(N)nc32)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[12-(2-amino-6-oxo-1H-purin-9-yl)dodeca-5,7-diynyl]-1H-purin-6-one?
The InChIKey is ZMAKXMMXWSVWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N10O2/c23-21-27-17-15(19(33)29-21)25-13-31(17)11-9-7-5-3-1-2-4-6-8-10-12-32-14-26-16-18(32)28-22(24)30-20(16)34/h13-14H,5-12H2,(H3,23,27,29,33)(H3,24,28,30,34).
What are the key properties of 2-amino-9-[12-(2-amino-6-oxo-1H-purin-9-yl)dodeca-5,7-diynyl]-1H-purin-6-one?
2-amino-9-[12-(2-amino-6-oxo-1H-purin-9-yl)dodeca-5,7-diynyl]-1H-purin-6-one has a molecular weight of 460.50 g/mol, XLogP of 0.76, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[12-(2-amino-6-oxo-1H-purin-9-yl)dodeca-5,7-diynyl]-1H-purin-6-one is sourced from PubChem (CID 136682581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).