2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one

C11H16FN5O4 — CID 136653225

IUPAC2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one
SMILESCN1CN([C@@H]2O[C@H](CO)[C@@H](F)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C11H16FN5O4/c1-16-3-17(8-6(16)9(20)15-11(13)14-8)10-7(19)5(12)4(2-18)21-10/h4-5,7,10,18-19H,2-3H2,1H3,(H3,13,14,15,20)/t4-,5-,7-,10-/m1/s1
InChIKeyPQGFSGKADQOXEL-QYYRPYCUSA-N
MW301.28 g/mol
LogP-2.02
Rot. Bonds2

About 2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one

2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one (PubChem CID 136653225) has the molecular formula C11H16FN5O4 and a molecular weight of 301.28 g/mol. Its IUPAC name is 2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one
PubChem CID136653225
Molecular FormulaC11H16FN5O4
Molecular Weight301.28 g/mol
Exact Mass301.12
IUPAC Name2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one
SMILESCN1CN([C@@H]2O[C@H](CO)[C@@H](F)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C11H16FN5O4/c1-16-3-17(8-6(16)9(20)15-11(13)14-8)10-7(19)5(12)4(2-18)21-10/h4-5,7,10,18-19H,2-3H2,1H3,(H3,13,14,15,20)/t4-,5-,7-,10-/m1/s1
InChIKeyPQGFSGKADQOXEL-QYYRPYCUSA-N
XLogP-2.02
TPSA127.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 5-2.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one
CID 135422750
2-amino-7-[(4-chlorophenyl)methyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one
CID 176659739
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one
CID 135764626
2-amino-7-[(2S,3R,4R,5S)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135546398
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3,8-dihydropurine-2,6-dione
CID 18371135
2-amino-7-butyl-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-6,8-dione
CID 152639239
2-amino-7-(2-chloroethyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one
CID 137193180
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 135403831
[1-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-fluorophosphinic acid
CID 137192326
2-amino-7-[(2S,3S,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135506530
2-amino-7-[(2R,3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 144683644
2-amino-9-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135616173

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one?
The IUPAC name of 2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one (CID 136653225) is 2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one is CN1CN([C@@H]2O[C@H](CO)[C@@H](F)[C@H]2O)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of 2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one?
The InChIKey is PQGFSGKADQOXEL-QYYRPYCUSA-N. The full InChI is InChI=1S/C11H16FN5O4/c1-16-3-17(8-6(16)9(20)15-11(13)14-8)10-7(19)5(12)4(2-18)21-10/h4-5,7,10,18-19H,2-3H2,1H3,(H3,13,14,15,20)/t4-,5-,7-,10-/m1/s1.
What are the key properties of 2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one?
2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one has a molecular weight of 301.28 g/mol, XLogP of -2.02, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one is sourced from PubChem (CID 136653225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).