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

C10H11F2N3O3S — CID 162120399

IUPAC4-amino-1-[(2R,4S,5R)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione
SMILESNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2=C(F)F)c(=S)n1
InChIInChI=1S/C10H11F2N3O3S/c11-8(12)6-7(17)4(3-16)18-9(6)15-2-1-5(13)14-10(15)19/h1-2,4,7,9,16-17H,3H2,(H2,13,14,19)/t4-,7-,9-/m1/s1
InChIKeyZHIHFAMRHDUPPH-BTDYQHFOSA-N
MW291.28 g/mol
LogP0.60
Rot. Bonds2

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

4-amino-1-[(2R,4S,5R)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione (PubChem CID 162120399) has the molecular formula C10H11F2N3O3S and a molecular weight of 291.28 g/mol. Its IUPAC name is 4-amino-1-[(2R,4S,5R)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-1-[(2R,4S,5R)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione
PubChem CID162120399
Molecular FormulaC10H11F2N3O3S
Molecular Weight291.28 g/mol
Exact Mass291.05
IUPAC Name4-amino-1-[(2R,4S,5R)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione
SMILESNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2=C(F)F)c(=S)n1
InChIInChI=1S/C10H11F2N3O3S/c11-8(12)6-7(17)4(3-16)18-9(6)15-2-1-5(13)14-10(15)19/h1-2,4,7,9,16-17H,3H2,(H2,13,14,19)/t4-,7-,9-/m1/s1
InChIKeyZHIHFAMRHDUPPH-BTDYQHFOSA-N
XLogP0.60
TPSA93.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidine-2-thione
CID 122450026
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidin-2-one;hydrate
CID 67948808
4-amino-1-[(2R,3Z,5R)-3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 57461739
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201
4-(15N)azanyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4,1,3-15N2)pyrimidin-2-one
CID 123353107
[(2R,3S,4R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 154111650
4-amino-1-[(2R,3R,5S)-4-(difluoromethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 126586873
1-[(2S,5S)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione
CID 57109669
4-amino-1-[(2R,3S,4S,5R)-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 21121840
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-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4S,5R)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione?
The IUPAC name of 4-amino-1-[(2R,4S,5R)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione (CID 162120399) is 4-amino-1-[(2R,4S,5R)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione.
What is the SMILES notation for 4-amino-1-[(2R,4S,5R)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione?
The canonical SMILES for 4-amino-1-[(2R,4S,5R)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione is Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2=C(F)F)c(=S)n1.
What is the InChIKey of 4-amino-1-[(2R,4S,5R)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione?
The InChIKey is ZHIHFAMRHDUPPH-BTDYQHFOSA-N. The full InChI is InChI=1S/C10H11F2N3O3S/c11-8(12)6-7(17)4(3-16)18-9(6)15-2-1-5(13)14-10(15)19/h1-2,4,7,9,16-17H,3H2,(H2,13,14,19)/t4-,7-,9-/m1/s1.
What are the key properties of 4-amino-1-[(2R,4S,5R)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione?
4-amino-1-[(2R,4S,5R)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione has a molecular weight of 291.28 g/mol, XLogP of 0.60, 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,4S,5R)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione is sourced from PubChem (CID 162120399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).