2-amino-9-[3-fluoro-2-[[methoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-1H-purin-6-one

C17H21FN5O5P — CID 136641757

IUPAC2-amino-9-[3-fluoro-2-[[methoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-1H-purin-6-one
SMILESCOP(=O)(COC(CF)Cn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1
InChIInChI=1S/C17H21FN5O5P/c1-26-29(25,28-9-12-5-3-2-4-6-12)11-27-13(7-18)8-23-10-20-14-15(23)21-17(19)22-16(14)24/h2-6,10,13H,7-9,11H2,1H3,(H3,19,21,22,24)
InChIKeyBCJHFBYJXGEOES-UHFFFAOYSA-N
MW425.36 g/mol
LogP2.07
Rot. Bonds10

About 2-amino-9-[3-fluoro-2-[[methoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-1H-purin-6-one

2-amino-9-[3-fluoro-2-[[methoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-1H-purin-6-one (PubChem CID 136641757) has the molecular formula C17H21FN5O5P and a molecular weight of 425.36 g/mol. Its IUPAC name is 2-amino-9-[3-fluoro-2-[[methoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[3-fluoro-2-[[methoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-1H-purin-6-one
PubChem CID136641757
Molecular FormulaC17H21FN5O5P
Molecular Weight425.36 g/mol
Exact Mass425.13
IUPAC Name2-amino-9-[3-fluoro-2-[[methoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-1H-purin-6-one
SMILESCOP(=O)(COC(CF)Cn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1
InChIInChI=1S/C17H21FN5O5P/c1-26-29(25,28-9-12-5-3-2-4-6-12)11-27-13(7-18)8-23-10-20-14-15(23)21-17(19)22-16(14)24/h2-6,10,13H,7-9,11H2,1H3,(H3,19,21,22,24)
InChIKeyBCJHFBYJXGEOES-UHFFFAOYSA-N
XLogP2.07
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[3-fluoro-2-[[methoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[3-fluoro-2-[[methoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-1H-purin-6-one (CID 136641757) is 2-amino-9-[3-fluoro-2-[[methoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[3-fluoro-2-[[methoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[3-fluoro-2-[[methoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-1H-purin-6-one is COP(=O)(COC(CF)Cn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.
What is the InChIKey of 2-amino-9-[3-fluoro-2-[[methoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-1H-purin-6-one?
The InChIKey is BCJHFBYJXGEOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN5O5P/c1-26-29(25,28-9-12-5-3-2-4-6-12)11-27-13(7-18)8-23-10-20-14-15(23)21-17(19)22-16(14)24/h2-6,10,13H,7-9,11H2,1H3,(H3,19,21,22,24).
What are the key properties of 2-amino-9-[3-fluoro-2-[[methoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-1H-purin-6-one?
2-amino-9-[3-fluoro-2-[[methoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-1H-purin-6-one has a molecular weight of 425.36 g/mol, XLogP of 2.07, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[3-fluoro-2-[[methoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-1H-purin-6-one is sourced from PubChem (CID 136641757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).