[5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-1,1-difluoropentyl]phosphonic acid

C11H15F2N4O4P — CID 135566455

IUPAC[5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-1,1-difluoropentyl]phosphonic acid
SMILESNc1nc2c(CCCCC(F)(F)P(=O)(O)O)c[nH]c2c(=O)[nH]1
InChIInChI=1S/C11H15F2N4O4P/c12-11(13,22(19,20)21)4-2-1-3-6-5-15-8-7(6)16-10(14)17-9(8)18/h5,15H,1-4H2,(H2,19,20,21)(H3,14,16,17,18)
InChIKeyOISKFAFOKMNXNK-UHFFFAOYSA-N
MW336.24 g/mol
LogP1.32
Rot. Bonds6

About [5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-1,1-difluoropentyl]phosphonic acid

[5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-1,1-difluoropentyl]phosphonic acid (PubChem CID 135566455) has the molecular formula C11H15F2N4O4P and a molecular weight of 336.24 g/mol. Its IUPAC name is [5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-1,1-difluoropentyl]phosphonic acid.

Molecular Properties

Compound Name[5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-1,1-difluoropentyl]phosphonic acid
PubChem CID135566455
Molecular FormulaC11H15F2N4O4P
Molecular Weight336.24 g/mol
Exact Mass336.08
IUPAC Name[5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-1,1-difluoropentyl]phosphonic acid
SMILESNc1nc2c(CCCCC(F)(F)P(=O)(O)O)c[nH]c2c(=O)[nH]1
InChIInChI=1S/C11H15F2N4O4P/c12-11(13,22(19,20)21)4-2-1-3-6-5-15-8-7(6)16-10(14)17-9(8)18/h5,15H,1-4H2,(H2,19,20,21)(H3,14,16,17,18)
InChIKeyOISKFAFOKMNXNK-UHFFFAOYSA-N
XLogP1.32
TPSA145.09 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 51.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-1,1-difluoropentyl]phosphonic acid?
The IUPAC name of [5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-1,1-difluoropentyl]phosphonic acid (CID 135566455) is [5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-1,1-difluoropentyl]phosphonic acid.
What is the SMILES notation for [5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-1,1-difluoropentyl]phosphonic acid?
The canonical SMILES for [5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-1,1-difluoropentyl]phosphonic acid is Nc1nc2c(CCCCC(F)(F)P(=O)(O)O)c[nH]c2c(=O)[nH]1.
What is the InChIKey of [5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-1,1-difluoropentyl]phosphonic acid?
The InChIKey is OISKFAFOKMNXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N4O4P/c12-11(13,22(19,20)21)4-2-1-3-6-5-15-8-7(6)16-10(14)17-9(8)18/h5,15H,1-4H2,(H2,19,20,21)(H3,14,16,17,18).
What are the key properties of [5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-1,1-difluoropentyl]phosphonic acid?
[5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-1,1-difluoropentyl]phosphonic acid has a molecular weight of 336.24 g/mol, XLogP of 1.32, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-1,1-difluoropentyl]phosphonic acid is sourced from PubChem (CID 135566455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).