[5-[6-amino-9-(2-cyclohexylethyl)purin-8-yl]furan-2-yl]phosphonic acid

C17H22N5O4P — CID 12037178

IUPAC[5-[6-amino-9-(2-cyclohexylethyl)purin-8-yl]furan-2-yl]phosphonic acid
SMILESNc1ncnc2c1nc(-c1ccc(P(=O)(O)O)o1)n2CCC1CCCCC1
InChIInChI=1S/C17H22N5O4P/c18-15-14-17(20-10-19-15)22(9-8-11-4-2-1-3-5-11)16(21-14)12-6-7-13(26-12)27(23,24)25/h6-7,10-11H,1-5,8-9H2,(H2,18,19,20)(H2,23,24,25)
InChIKeyPLADTCGAPNGDIM-UHFFFAOYSA-N
MW391.37 g/mol
LogP2.44
Rot. Bonds5

About [5-[6-amino-9-(2-cyclohexylethyl)purin-8-yl]furan-2-yl]phosphonic acid

[5-[6-amino-9-(2-cyclohexylethyl)purin-8-yl]furan-2-yl]phosphonic acid (PubChem CID 12037178) has the molecular formula C17H22N5O4P and a molecular weight of 391.37 g/mol. Its IUPAC name is [5-[6-amino-9-(2-cyclohexylethyl)purin-8-yl]furan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[5-[6-amino-9-(2-cyclohexylethyl)purin-8-yl]furan-2-yl]phosphonic acid
PubChem CID12037178
Molecular FormulaC17H22N5O4P
Molecular Weight391.37 g/mol
Exact Mass391.14
IUPAC Name[5-[6-amino-9-(2-cyclohexylethyl)purin-8-yl]furan-2-yl]phosphonic acid
SMILESNc1ncnc2c1nc(-c1ccc(P(=O)(O)O)o1)n2CCC1CCCCC1
InChIInChI=1S/C17H22N5O4P/c18-15-14-17(20-10-19-15)22(9-8-11-4-2-1-3-5-11)16(21-14)12-6-7-13(26-12)27(23,24)25/h6-7,10-11H,1-5,8-9H2,(H2,18,19,20)(H2,23,24,25)
InChIKeyPLADTCGAPNGDIM-UHFFFAOYSA-N
XLogP2.44
TPSA140.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[6-amino-9-(2-cyclohexylethyl)purin-8-yl]furan-2-yl]phosphonic acid?
The IUPAC name of [5-[6-amino-9-(2-cyclohexylethyl)purin-8-yl]furan-2-yl]phosphonic acid (CID 12037178) is [5-[6-amino-9-(2-cyclohexylethyl)purin-8-yl]furan-2-yl]phosphonic acid.
What is the SMILES notation for [5-[6-amino-9-(2-cyclohexylethyl)purin-8-yl]furan-2-yl]phosphonic acid?
The canonical SMILES for [5-[6-amino-9-(2-cyclohexylethyl)purin-8-yl]furan-2-yl]phosphonic acid is Nc1ncnc2c1nc(-c1ccc(P(=O)(O)O)o1)n2CCC1CCCCC1.
What is the InChIKey of [5-[6-amino-9-(2-cyclohexylethyl)purin-8-yl]furan-2-yl]phosphonic acid?
The InChIKey is PLADTCGAPNGDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N5O4P/c18-15-14-17(20-10-19-15)22(9-8-11-4-2-1-3-5-11)16(21-14)12-6-7-13(26-12)27(23,24)25/h6-7,10-11H,1-5,8-9H2,(H2,18,19,20)(H2,23,24,25).
What are the key properties of [5-[6-amino-9-(2-cyclohexylethyl)purin-8-yl]furan-2-yl]phosphonic acid?
[5-[6-amino-9-(2-cyclohexylethyl)purin-8-yl]furan-2-yl]phosphonic acid has a molecular weight of 391.37 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-amino-9-(2-cyclohexylethyl)purin-8-yl]furan-2-yl]phosphonic acid is sourced from PubChem (CID 12037178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).