2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one

C9H12FN5O2 — CID 136756733

IUPAC2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CC[C@@H](F)CO)c(=O)[nH]1
InChIInChI=1S/C9H12FN5O2/c10-5(3-16)1-2-15-4-12-6-7(15)13-9(11)14-8(6)17/h4-5,16H,1-3H2,(H3,11,13,14,17)/t5-/m1/s1
InChIKeyYIPVUMLDHIUDAJ-RXMQYKEDSA-N
MW241.23 g/mol
LogP-0.58
Rot. Bonds4

About 2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one

2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one (PubChem CID 136756733) has the molecular formula C9H12FN5O2 and a molecular weight of 241.23 g/mol. Its IUPAC name is 2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one
PubChem CID136756733
Molecular FormulaC9H12FN5O2
Molecular Weight241.23 g/mol
Exact Mass241.10
IUPAC Name2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CC[C@@H](F)CO)c(=O)[nH]1
InChIInChI=1S/C9H12FN5O2/c10-5(3-16)1-2-15-4-12-6-7(15)13-9(11)14-8(6)17/h4-5,16H,1-3H2,(H3,11,13,14,17)/t5-/m1/s1
InChIKeyYIPVUMLDHIUDAJ-RXMQYKEDSA-N
XLogP-0.58
TPSA109.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.23
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one
CID 136771556
2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one
CID 175411910
2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one
CID 136756758
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415593
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
[2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] acetate
CID 135428158
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740
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
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxymethyl)butyl] 2,2-dimethylpropanoate
CID 135986991
3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2,3-dihydroxypropyl)propanamide
CID 135422925

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one (CID 136756733) is 2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one is Nc1nc2c(ncn2CC[C@@H](F)CO)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one?
The InChIKey is YIPVUMLDHIUDAJ-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H12FN5O2/c10-5(3-16)1-2-15-4-12-6-7(15)13-9(11)14-8(6)17/h4-5,16H,1-3H2,(H3,11,13,14,17)/t5-/m1/s1.
What are the key properties of 2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one?
2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one has a molecular weight of 241.23 g/mol, XLogP of -0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one is sourced from PubChem (CID 136756733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).