2-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione

C11H13FN4O3S — CID 10017662

IUPAC2-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione
SMILESNc1nc(=S)c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2[nH]1
InChIInChI=1S/C11H13FN4O3S/c12-6-7(18)5(3-17)19-10(6)16-2-1-4-8(16)14-11(13)15-9(4)20/h1-2,5-7,10,17-18H,3H2,(H3,13,14,15,20)/t5-,6+,7-,10-/m1/s1
InChIKeyXLAJJBZRRHEUOG-JTGULSINSA-N
MW300.32 g/mol
LogP0.26
Rot. Bonds2

About 2-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione

2-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione (PubChem CID 10017662) has the molecular formula C11H13FN4O3S and a molecular weight of 300.32 g/mol. Its IUPAC name is 2-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione
PubChem CID10017662
Molecular FormulaC11H13FN4O3S
Molecular Weight300.32 g/mol
Exact Mass300.07
IUPAC Name2-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione
SMILESNc1nc(=S)c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2[nH]1
InChIInChI=1S/C11H13FN4O3S/c12-6-7(18)5(3-17)19-10(6)16-2-1-4-8(16)14-11(13)15-9(4)20/h1-2,5-7,10,17-18H,3H2,(H3,13,14,15,20)/t5-,6+,7-,10-/m1/s1
InChIKeyXLAJJBZRRHEUOG-JTGULSINSA-N
XLogP0.26
TPSA109.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione with MolForge

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Related Compounds

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-7-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione
CID 158597722
1-[(2R,3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 171314789
4-amino-1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 21117608
2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 7458589
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
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 3007908
1-[(2R,3R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118944111
2-amino-9-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135616173
2-amino-9-[(3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135625251
(2R,3S,4S,5R,6S,7R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 58940152

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione?
The IUPAC name of 2-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione (CID 10017662) is 2-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione.
What is the SMILES notation for 2-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione?
The canonical SMILES for 2-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione is Nc1nc(=S)c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2[nH]1.
What is the InChIKey of 2-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione?
The InChIKey is XLAJJBZRRHEUOG-JTGULSINSA-N. The full InChI is InChI=1S/C11H13FN4O3S/c12-6-7(18)5(3-17)19-10(6)16-2-1-4-8(16)14-11(13)15-9(4)20/h1-2,5-7,10,17-18H,3H2,(H3,13,14,15,20)/t5-,6+,7-,10-/m1/s1.
What are the key properties of 2-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione?
2-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione has a molecular weight of 300.32 g/mol, XLogP of 0.26, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione is sourced from PubChem (CID 10017662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).