2-amino-9-(2,3-difluoro-4-hydroxy-3-methoxybutyl)-1H-purin-6-one

C10H13F2N5O3 — CID 168886419

IUPAC2-amino-9-(2,3-difluoro-4-hydroxy-3-methoxybutyl)-1H-purin-6-one
SMILESCOC(F)(CO)C(F)Cn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C10H13F2N5O3/c1-20-10(12,3-18)5(11)2-17-4-14-6-7(17)15-9(13)16-8(6)19/h4-5,18H,2-3H2,1H3,(H3,13,15,16,19)
InChIKeyHHCYWFNLZUMHRG-UHFFFAOYSA-N
MW289.24 g/mol
LogP-0.66
Rot. Bonds5

About 2-amino-9-(2,3-difluoro-4-hydroxy-3-methoxybutyl)-1H-purin-6-one

2-amino-9-(2,3-difluoro-4-hydroxy-3-methoxybutyl)-1H-purin-6-one (PubChem CID 168886419) has the molecular formula C10H13F2N5O3 and a molecular weight of 289.24 g/mol. Its IUPAC name is 2-amino-9-(2,3-difluoro-4-hydroxy-3-methoxybutyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-(2,3-difluoro-4-hydroxy-3-methoxybutyl)-1H-purin-6-one
PubChem CID168886419
Molecular FormulaC10H13F2N5O3
Molecular Weight289.24 g/mol
Exact Mass289.10
IUPAC Name2-amino-9-(2,3-difluoro-4-hydroxy-3-methoxybutyl)-1H-purin-6-one
SMILESCOC(F)(CO)C(F)Cn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C10H13F2N5O3/c1-20-10(12,3-18)5(11)2-17-4-14-6-7(17)15-9(13)16-8(6)19/h4-5,18H,2-3H2,1H3,(H3,13,15,16,19)
InChIKeyHHCYWFNLZUMHRG-UHFFFAOYSA-N
XLogP-0.66
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one
CID 136756749
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-(2,4,4-trimethylpentyl)-1H-purin-6-one
CID 174181747
2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one
CID 136756733
[1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-ylamino]methyl-trihydroxyazanium
CID 137082230
2-amino-9-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]oxymethyl]-1H-purin-6-one
CID 135480731
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740
2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415593
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonamidic acid
CID 136928955
[1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 135524540
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid
CID 135542259

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(2,3-difluoro-4-hydroxy-3-methoxybutyl)-1H-purin-6-one?
The IUPAC name of 2-amino-9-(2,3-difluoro-4-hydroxy-3-methoxybutyl)-1H-purin-6-one (CID 168886419) is 2-amino-9-(2,3-difluoro-4-hydroxy-3-methoxybutyl)-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-(2,3-difluoro-4-hydroxy-3-methoxybutyl)-1H-purin-6-one?
The canonical SMILES for 2-amino-9-(2,3-difluoro-4-hydroxy-3-methoxybutyl)-1H-purin-6-one is COC(F)(CO)C(F)Cn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-(2,3-difluoro-4-hydroxy-3-methoxybutyl)-1H-purin-6-one?
The InChIKey is HHCYWFNLZUMHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N5O3/c1-20-10(12,3-18)5(11)2-17-4-14-6-7(17)15-9(13)16-8(6)19/h4-5,18H,2-3H2,1H3,(H3,13,15,16,19).
What are the key properties of 2-amino-9-(2,3-difluoro-4-hydroxy-3-methoxybutyl)-1H-purin-6-one?
2-amino-9-(2,3-difluoro-4-hydroxy-3-methoxybutyl)-1H-purin-6-one has a molecular weight of 289.24 g/mol, XLogP of -0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(2,3-difluoro-4-hydroxy-3-methoxybutyl)-1H-purin-6-one is sourced from PubChem (CID 168886419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).