2-amino-9-tricosa-10,12-diynyl-1H-purin-6-one

C28H43N5O — CID 136682583

IUPAC2-amino-9-tricosa-10,12-diynyl-1H-purin-6-one
SMILESCCCCCCCCCCC#CC#CCCCCCCCCCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C28H43N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33-24-30-25-26(33)31-28(29)32-27(25)34/h24H,2-10,15-23H2,1H3,(H3,29,31,32,34)
InChIKeyHQJRWVAHDANTCX-UHFFFAOYSA-N
MW465.69 g/mol
LogP6.36
Rot. Bonds17

About 2-amino-9-tricosa-10,12-diynyl-1H-purin-6-one

2-amino-9-tricosa-10,12-diynyl-1H-purin-6-one (PubChem CID 136682583) has the molecular formula C28H43N5O and a molecular weight of 465.69 g/mol. Its IUPAC name is 2-amino-9-tricosa-10,12-diynyl-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-tricosa-10,12-diynyl-1H-purin-6-one
PubChem CID136682583
Molecular FormulaC28H43N5O
Molecular Weight465.69 g/mol
Exact Mass465.35
IUPAC Name2-amino-9-tricosa-10,12-diynyl-1H-purin-6-one
SMILESCCCCCCCCCCC#CC#CCCCCCCCCCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C28H43N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33-24-30-25-26(33)31-28(29)32-27(25)34/h24H,2-10,15-23H2,1H3,(H3,29,31,32,34)
InChIKeyHQJRWVAHDANTCX-UHFFFAOYSA-N
XLogP6.36
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.69
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[12-(2-amino-6-oxo-1H-purin-9-yl)dodeca-5,7-diynyl]-1H-purin-6-one
CID 136682581
2-amino-9-octyl-1H-purin-6-one
CID 135415590
2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415593
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-tetradecan-7-yl-1H-purin-6-one
CID 137034322
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-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl tridecanoate
CID 135937374
2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one
CID 136756758
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl hexanoate
CID 135465921

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-tricosa-10,12-diynyl-1H-purin-6-one?
The IUPAC name of 2-amino-9-tricosa-10,12-diynyl-1H-purin-6-one (CID 136682583) is 2-amino-9-tricosa-10,12-diynyl-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-tricosa-10,12-diynyl-1H-purin-6-one?
The canonical SMILES for 2-amino-9-tricosa-10,12-diynyl-1H-purin-6-one is CCCCCCCCCCC#CC#CCCCCCCCCCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-tricosa-10,12-diynyl-1H-purin-6-one?
The InChIKey is HQJRWVAHDANTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33-24-30-25-26(33)31-28(29)32-27(25)34/h24H,2-10,15-23H2,1H3,(H3,29,31,32,34).
What are the key properties of 2-amino-9-tricosa-10,12-diynyl-1H-purin-6-one?
2-amino-9-tricosa-10,12-diynyl-1H-purin-6-one has a molecular weight of 465.69 g/mol, XLogP of 6.36, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-tricosa-10,12-diynyl-1H-purin-6-one is sourced from PubChem (CID 136682583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).