4-amino-5-[(Z)-2-fluoroethenyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrimidin-2-ol

C11H13F4N3O3 — CID 162578926

IUPAC4-amino-5-[(Z)-2-fluoroethenyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrimidin-2-ol
SMILESNC1=NC(O)N(C2OC(CO)C(F)C2(F)F)C=C1/C=C\F
InChIInChI=1S/C11H13F4N3O3/c12-2-1-5-3-18(10(20)17-8(5)16)9-11(14,15)7(13)6(4-19)21-9/h1-3,6-7,9-10,19-20H,4H2,(H2,16,17)/b2-1-
InChIKeyUAZQDRNMFXEJJE-UPHRSURJSA-N
MW311.24 g/mol
LogP-0.01
Rot. Bonds3

About 4-amino-5-[(Z)-2-fluoroethenyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrimidin-2-ol

4-amino-5-[(Z)-2-fluoroethenyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrimidin-2-ol (PubChem CID 162578926) has the molecular formula C11H13F4N3O3 and a molecular weight of 311.24 g/mol. Its IUPAC name is 4-amino-5-[(Z)-2-fluoroethenyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrimidin-2-ol.

Molecular Properties

Compound Name4-amino-5-[(Z)-2-fluoroethenyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrimidin-2-ol
PubChem CID162578926
Molecular FormulaC11H13F4N3O3
Molecular Weight311.24 g/mol
Exact Mass311.09
IUPAC Name4-amino-5-[(Z)-2-fluoroethenyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrimidin-2-ol
SMILESNC1=NC(O)N(C2OC(CO)C(F)C2(F)F)C=C1/C=C\F
InChIInChI=1S/C11H13F4N3O3/c12-2-1-5-3-18(10(20)17-8(5)16)9-11(14,15)7(13)6(4-19)21-9/h1-3,6-7,9-10,19-20H,4H2,(H2,16,17)/b2-1-
InChIKeyUAZQDRNMFXEJJE-UPHRSURJSA-N
XLogP-0.01
TPSA91.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-ethyl-2H-pyrimidin-2-ol
CID 162590302
4-amino-5-[(E)-prop-1-enyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 142274796
(2R,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 11644920
(2R,3R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 57276380
(5E,8E,11E,14E,17Z)-N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-2H-pyrimidin-4-yl]icosa-5,8,11,14,17-pentaenamide
CID 155377486
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
(5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 157058662
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 117072635
potassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide
CID 156727396
4-amino-1-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-2H-pyrimidin-2-ol
CID 145393129

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[(Z)-2-fluoroethenyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrimidin-2-ol?
The IUPAC name of 4-amino-5-[(Z)-2-fluoroethenyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrimidin-2-ol (CID 162578926) is 4-amino-5-[(Z)-2-fluoroethenyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrimidin-2-ol.
What is the SMILES notation for 4-amino-5-[(Z)-2-fluoroethenyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrimidin-2-ol?
The canonical SMILES for 4-amino-5-[(Z)-2-fluoroethenyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrimidin-2-ol is NC1=NC(O)N(C2OC(CO)C(F)C2(F)F)C=C1/C=C\F.
What is the InChIKey of 4-amino-5-[(Z)-2-fluoroethenyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrimidin-2-ol?
The InChIKey is UAZQDRNMFXEJJE-UPHRSURJSA-N. The full InChI is InChI=1S/C11H13F4N3O3/c12-2-1-5-3-18(10(20)17-8(5)16)9-11(14,15)7(13)6(4-19)21-9/h1-3,6-7,9-10,19-20H,4H2,(H2,16,17)/b2-1-.
What are the key properties of 4-amino-5-[(Z)-2-fluoroethenyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrimidin-2-ol?
4-amino-5-[(Z)-2-fluoroethenyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrimidin-2-ol has a molecular weight of 311.24 g/mol, XLogP of -0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[(Z)-2-fluoroethenyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrimidin-2-ol is sourced from PubChem (CID 162578926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).