8-but-3-ynyl-1,3-bis(cyclohexylmethyl)-7H-purine-2,6-dione

C23H32N4O2 — CID 102297585

IUPAC8-but-3-ynyl-1,3-bis(cyclohexylmethyl)-7H-purine-2,6-dione
SMILESC#CCCc1nc2c([nH]1)c(=O)n(CC1CCCCC1)c(=O)n2CC1CCCCC1
InChIInChI=1S/C23H32N4O2/c1-2-3-14-19-24-20-21(25-19)26(15-17-10-6-4-7-11-17)23(29)27(22(20)28)16-18-12-8-5-9-13-18/h1,17-18H,3-16H2,(H,24,25)
InChIKeyRQBVEWOFSRXPOX-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.61
Rot. Bonds6

About 8-but-3-ynyl-1,3-bis(cyclohexylmethyl)-7H-purine-2,6-dione

8-but-3-ynyl-1,3-bis(cyclohexylmethyl)-7H-purine-2,6-dione (PubChem CID 102297585) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 8-but-3-ynyl-1,3-bis(cyclohexylmethyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-but-3-ynyl-1,3-bis(cyclohexylmethyl)-7H-purine-2,6-dione
PubChem CID102297585
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name8-but-3-ynyl-1,3-bis(cyclohexylmethyl)-7H-purine-2,6-dione
SMILESC#CCCc1nc2c([nH]1)c(=O)n(CC1CCCCC1)c(=O)n2CC1CCCCC1
InChIInChI=1S/C23H32N4O2/c1-2-3-14-19-24-20-21(25-19)26(15-17-10-6-4-7-11-17)23(29)27(22(20)28)16-18-12-8-5-9-13-18/h1,17-18H,3-16H2,(H,24,25)
InChIKeyRQBVEWOFSRXPOX-UHFFFAOYSA-N
XLogP3.61
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-but-3-ynyl-1,3-bis(cyclohexylmethyl)-7H-purine-2,6-dione?
The IUPAC name of 8-but-3-ynyl-1,3-bis(cyclohexylmethyl)-7H-purine-2,6-dione (CID 102297585) is 8-but-3-ynyl-1,3-bis(cyclohexylmethyl)-7H-purine-2,6-dione.
What is the SMILES notation for 8-but-3-ynyl-1,3-bis(cyclohexylmethyl)-7H-purine-2,6-dione?
The canonical SMILES for 8-but-3-ynyl-1,3-bis(cyclohexylmethyl)-7H-purine-2,6-dione is C#CCCc1nc2c([nH]1)c(=O)n(CC1CCCCC1)c(=O)n2CC1CCCCC1.
What is the InChIKey of 8-but-3-ynyl-1,3-bis(cyclohexylmethyl)-7H-purine-2,6-dione?
The InChIKey is RQBVEWOFSRXPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-2-3-14-19-24-20-21(25-19)26(15-17-10-6-4-7-11-17)23(29)27(22(20)28)16-18-12-8-5-9-13-18/h1,17-18H,3-16H2,(H,24,25).
What are the key properties of 8-but-3-ynyl-1,3-bis(cyclohexylmethyl)-7H-purine-2,6-dione?
8-but-3-ynyl-1,3-bis(cyclohexylmethyl)-7H-purine-2,6-dione has a molecular weight of 396.54 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-but-3-ynyl-1,3-bis(cyclohexylmethyl)-7H-purine-2,6-dione is sourced from PubChem (CID 102297585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).