1-[2-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol

C18H19N5O2 — CID 10544916

IUPAC1-[2-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol
SMILESCn1c(-c2ccco2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIInChI=1S/C18H19N5O2/c1-23-16(12-6-5-11-25-12)22-14-15(19)20-13(21-17(14)23)7-10-18(24)8-3-2-4-9-18/h5-6,11,24H,2-4,8-9H2,1H3,(H2,19,20,21)
InChIKeyPGKBTOTUGNMPMG-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.25
Rot. Bonds1

About 1-[2-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol

1-[2-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol (PubChem CID 10544916) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 1-[2-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol
PubChem CID10544916
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name1-[2-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol
SMILESCn1c(-c2ccco2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIInChI=1S/C18H19N5O2/c1-23-16(12-6-5-11-25-12)22-14-15(19)20-13(21-17(14)23)7-10-18(24)8-3-2-4-9-18/h5-6,11,24H,2-4,8-9H2,1H3,(H2,19,20,21)
InChIKeyPGKBTOTUGNMPMG-UHFFFAOYSA-N
XLogP2.25
TPSA102.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-[2-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol?
The IUPAC name of 1-[2-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol (CID 10544916) is 1-[2-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol is Cn1c(-c2ccco2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21.
What is the InChIKey of 1-[2-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol?
The InChIKey is PGKBTOTUGNMPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-23-16(12-6-5-11-25-12)22-14-15(19)20-13(21-17(14)23)7-10-18(24)8-3-2-4-9-18/h5-6,11,24H,2-4,8-9H2,1H3,(H2,19,20,21).
What are the key properties of 1-[2-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol?
1-[2-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol has a molecular weight of 337.38 g/mol, XLogP of 2.25, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol is sourced from PubChem (CID 10544916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).