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

C9H12FN3O3S — CID 15138334

IUPAC4-amino-5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione
SMILESNc1nc(=S)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
InChIInChI=1S/C9H12FN3O3S/c10-4-2-13(9(17)12-8(4)11)7-1-5(15)6(3-14)16-7/h2,5-7,14-15H,1,3H2,(H2,11,12,17)/t5-,6+,7+/m0/s1
InChIKeyNAYZYJZJEQIJKK-RRKCRQDMSA-N
MW261.28 g/mol
LogP-0.03
Rot. Bonds2

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

4-amino-5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione (PubChem CID 15138334) has the molecular formula C9H12FN3O3S and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-amino-5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione
PubChem CID15138334
Molecular FormulaC9H12FN3O3S
Molecular Weight261.28 g/mol
Exact Mass261.06
IUPAC Name4-amino-5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione
SMILESNc1nc(=S)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
InChIInChI=1S/C9H12FN3O3S/c10-4-2-13(9(17)12-8(4)11)7-1-5(15)6(3-14)16-7/h2,5-7,14-15H,1,3H2,(H2,11,12,17)/t5-,6+,7+/m0/s1
InChIKeyNAYZYJZJEQIJKK-RRKCRQDMSA-N
XLogP-0.03
TPSA93.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione?
The IUPAC name of 4-amino-5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione (CID 15138334) is 4-amino-5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione.
What is the SMILES notation for 4-amino-5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione?
The canonical SMILES for 4-amino-5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione is Nc1nc(=S)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F.
What is the InChIKey of 4-amino-5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione?
The InChIKey is NAYZYJZJEQIJKK-RRKCRQDMSA-N. The full InChI is InChI=1S/C9H12FN3O3S/c10-4-2-13(9(17)12-8(4)11)7-1-5(15)6(3-14)16-7/h2,5-7,14-15H,1,3H2,(H2,11,12,17)/t5-,6+,7+/m0/s1.
What are the key properties of 4-amino-5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione?
4-amino-5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione has a molecular weight of 261.28 g/mol, XLogP of -0.03, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione is sourced from PubChem (CID 15138334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).