[5-(2-amino-6-oxo-1H-purin-9-yl)-1,1-difluoropentyl]phosphonic acid

C10H14F2N5O4P — CID 135460987

IUPAC[5-(2-amino-6-oxo-1H-purin-9-yl)-1,1-difluoropentyl]phosphonic acid
SMILESNc1nc2c(ncn2CCCCC(F)(F)P(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C10H14F2N5O4P/c11-10(12,22(19,20)21)3-1-2-4-17-5-14-6-7(17)15-9(13)16-8(6)18/h5H,1-4H2,(H2,19,20,21)(H3,13,15,16,18)
InChIKeyJANQQPWTLXUSCD-UHFFFAOYSA-N
MW337.22 g/mol
LogP0.64
Rot. Bonds6

About [5-(2-amino-6-oxo-1H-purin-9-yl)-1,1-difluoropentyl]phosphonic acid

[5-(2-amino-6-oxo-1H-purin-9-yl)-1,1-difluoropentyl]phosphonic acid (PubChem CID 135460987) has the molecular formula C10H14F2N5O4P and a molecular weight of 337.22 g/mol. Its IUPAC name is [5-(2-amino-6-oxo-1H-purin-9-yl)-1,1-difluoropentyl]phosphonic acid.

Molecular Properties

Compound Name[5-(2-amino-6-oxo-1H-purin-9-yl)-1,1-difluoropentyl]phosphonic acid
PubChem CID135460987
Molecular FormulaC10H14F2N5O4P
Molecular Weight337.22 g/mol
Exact Mass337.08
IUPAC Name[5-(2-amino-6-oxo-1H-purin-9-yl)-1,1-difluoropentyl]phosphonic acid
SMILESNc1nc2c(ncn2CCCCC(F)(F)P(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C10H14F2N5O4P/c11-10(12,22(19,20)21)3-1-2-4-17-5-14-6-7(17)15-9(13)16-8(6)18/h5H,1-4H2,(H2,19,20,21)(H3,13,15,16,18)
InChIKeyJANQQPWTLXUSCD-UHFFFAOYSA-N
XLogP0.64
TPSA147.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(2-amino-6-oxo-1H-purin-9-yl)-1,1-difluoropentyl]phosphonic acid?
The IUPAC name of [5-(2-amino-6-oxo-1H-purin-9-yl)-1,1-difluoropentyl]phosphonic acid (CID 135460987) is [5-(2-amino-6-oxo-1H-purin-9-yl)-1,1-difluoropentyl]phosphonic acid.
What is the SMILES notation for [5-(2-amino-6-oxo-1H-purin-9-yl)-1,1-difluoropentyl]phosphonic acid?
The canonical SMILES for [5-(2-amino-6-oxo-1H-purin-9-yl)-1,1-difluoropentyl]phosphonic acid is Nc1nc2c(ncn2CCCCC(F)(F)P(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of [5-(2-amino-6-oxo-1H-purin-9-yl)-1,1-difluoropentyl]phosphonic acid?
The InChIKey is JANQQPWTLXUSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N5O4P/c11-10(12,22(19,20)21)3-1-2-4-17-5-14-6-7(17)15-9(13)16-8(6)18/h5H,1-4H2,(H2,19,20,21)(H3,13,15,16,18).
What are the key properties of [5-(2-amino-6-oxo-1H-purin-9-yl)-1,1-difluoropentyl]phosphonic acid?
[5-(2-amino-6-oxo-1H-purin-9-yl)-1,1-difluoropentyl]phosphonic acid has a molecular weight of 337.22 g/mol, XLogP of 0.64, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-amino-6-oxo-1H-purin-9-yl)-1,1-difluoropentyl]phosphonic acid is sourced from PubChem (CID 135460987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).