4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2-thione

C10H12F3N3O3S — CID 122450026

IUPAC4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2-thione
SMILESNc1ccn([C@@H]2O[C@H](CO)[C@H](O)C2C(F)(F)F)c(=S)n1
InChIInChI=1S/C10H12F3N3O3S/c11-10(12,13)6-7(18)4(3-17)19-8(6)16-2-1-5(14)15-9(16)20/h1-2,4,6-8,17-18H,3H2,(H2,14,15,20)/t4-,6?,7+,8-/m1/s1
InChIKeyWFPWSJZGAOPNSH-PDVZPSIWSA-N
MW311.29 g/mol
LogP0.62
Rot. Bonds2

About 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2-thione

4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2-thione (PubChem CID 122450026) has the molecular formula C10H12F3N3O3S and a molecular weight of 311.29 g/mol. Its IUPAC name is 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2-thione
PubChem CID122450026
Molecular FormulaC10H12F3N3O3S
Molecular Weight311.29 g/mol
Exact Mass311.06
IUPAC Name4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2-thione
SMILESNc1ccn([C@@H]2O[C@H](CO)[C@H](O)C2C(F)(F)F)c(=S)n1
InChIInChI=1S/C10H12F3N3O3S/c11-10(12,13)6-7(18)4(3-17)19-8(6)16-2-1-5(14)15-9(16)20/h1-2,4,6-8,17-18H,3H2,(H2,14,15,20)/t4-,6?,7+,8-/m1/s1
InChIKeyWFPWSJZGAOPNSH-PDVZPSIWSA-N
XLogP0.62
TPSA93.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2-thione with MolForge

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Related Compounds

4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](1,3-15N2)pyrimidin-2-(17O)one
CID 10944747
4-amino-1-[(2R,4S,5R)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione
CID 162120399
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 23615336
4-amino-1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 21117608
sodium;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydride
CID 173204866
4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-3,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10848727
4-amino-1-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59795629
4-amino-1-[(2R,3S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71209795
4-amino-1-[(2R,3S,4S,5R)-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 21121840

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2-thione?
The IUPAC name of 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2-thione (CID 122450026) is 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2-thione.
What is the SMILES notation for 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2-thione?
The canonical SMILES for 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2-thione is Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)C2C(F)(F)F)c(=S)n1.
What is the InChIKey of 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2-thione?
The InChIKey is WFPWSJZGAOPNSH-PDVZPSIWSA-N. The full InChI is InChI=1S/C10H12F3N3O3S/c11-10(12,13)6-7(18)4(3-17)19-8(6)16-2-1-5(14)15-9(16)20/h1-2,4,6-8,17-18H,3H2,(H2,14,15,20)/t4-,6?,7+,8-/m1/s1.
What are the key properties of 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2-thione?
4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2-thione has a molecular weight of 311.29 g/mol, XLogP of 0.62, 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,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2-thione is sourced from PubChem (CID 122450026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).