4-amino-1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2-thione

C11H16FN3O3S — CID 88940586

IUPAC4-amino-1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2-thione
SMILESCc1cn([C@@H]2O[C@H](CO)C(O)C2(C)F)c(=S)nc1N
InChIInChI=1S/C11H16FN3O3S/c1-5-3-15(10(19)14-8(5)13)9-11(2,12)7(17)6(4-16)18-9/h3,6-7,9,16-17H,4H2,1-2H3,(H2,13,14,19)/t6-,7?,9-,11?/m1/s1
InChIKeyYIPSQBUTWNBZDS-WLRATOIASA-N
MW289.33 g/mol
LogP0.48
Rot. Bonds2

About 4-amino-1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2-thione

4-amino-1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2-thione (PubChem CID 88940586) has the molecular formula C11H16FN3O3S and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-amino-1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2-thione
PubChem CID88940586
Molecular FormulaC11H16FN3O3S
Molecular Weight289.33 g/mol
Exact Mass289.09
IUPAC Name4-amino-1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2-thione
SMILESCc1cn([C@@H]2O[C@H](CO)C(O)C2(C)F)c(=S)nc1N
InChIInChI=1S/C11H16FN3O3S/c1-5-3-15(10(19)14-8(5)13)9-11(2,12)7(17)6(4-16)18-9/h3,6-7,9,16-17H,4H2,1-2H3,(H2,13,14,19)/t6-,7?,9-,11?/m1/s1
InChIKeyYIPSQBUTWNBZDS-WLRATOIASA-N
XLogP0.48
TPSA93.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.48
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-1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2-thione?
The IUPAC name of 4-amino-1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2-thione (CID 88940586) is 4-amino-1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2-thione.
What is the SMILES notation for 4-amino-1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2-thione?
The canonical SMILES for 4-amino-1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2-thione is Cc1cn([C@@H]2O[C@H](CO)C(O)C2(C)F)c(=S)nc1N.
What is the InChIKey of 4-amino-1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2-thione?
The InChIKey is YIPSQBUTWNBZDS-WLRATOIASA-N. The full InChI is InChI=1S/C11H16FN3O3S/c1-5-3-15(10(19)14-8(5)13)9-11(2,12)7(17)6(4-16)18-9/h3,6-7,9,16-17H,4H2,1-2H3,(H2,13,14,19)/t6-,7?,9-,11?/m1/s1.
What are the key properties of 4-amino-1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2-thione?
4-amino-1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2-thione has a molecular weight of 289.33 g/mol, XLogP of 0.48, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2-thione is sourced from PubChem (CID 88940586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).