4-amino-1-[(2R,3R,4S,5R)-5-[difluoro(hydroxy)methyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one

C10H10F5N3O5 — CID 118296178

IUPAC4-amino-1-[(2R,3R,4S,5R)-5-[difluoro(hydroxy)methyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2O[C@](C(F)F)(C(O)(F)F)[C@@H](O)[C@H]2O)cc1F
InChIInChI=1S/C10H10F5N3O5/c11-2-1-18(8(21)17-5(2)16)6-3(19)4(20)9(23-6,7(12)13)10(14,15)22/h1,3-4,6-7,19-20,22H,(H2,16,17,21)/t3-,4+,6-,9-/m1/s1
InChIKeyNNYPKFUINAENMO-AYQXTPAHSA-N
MW347.20 g/mol
LogP-1.20
Rot. Bonds3

About 4-amino-1-[(2R,3R,4S,5R)-5-[difluoro(hydroxy)methyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one

4-amino-1-[(2R,3R,4S,5R)-5-[difluoro(hydroxy)methyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one (PubChem CID 118296178) has the molecular formula C10H10F5N3O5 and a molecular weight of 347.20 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4S,5R)-5-[difluoro(hydroxy)methyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4S,5R)-5-[difluoro(hydroxy)methyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one
PubChem CID118296178
Molecular FormulaC10H10F5N3O5
Molecular Weight347.20 g/mol
Exact Mass347.05
IUPAC Name4-amino-1-[(2R,3R,4S,5R)-5-[difluoro(hydroxy)methyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2O[C@](C(F)F)(C(O)(F)F)[C@@H](O)[C@H]2O)cc1F
InChIInChI=1S/C10H10F5N3O5/c11-2-1-18(8(21)17-5(2)16)6-3(19)4(20)9(23-6,7(12)13)10(14,15)22/h1,3-4,6-7,19-20,22H,(H2,16,17,21)/t3-,4+,6-,9-/m1/s1
InChIKeyNNYPKFUINAENMO-AYQXTPAHSA-N
XLogP-1.20
TPSA130.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one
CID 157197209
4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 66725718
1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-amino-5-fluoropyrimidin-2-one
CID 101272655
4-amino-1-[(2R,3S,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 170388493
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 118300069
4-amino-5-fluoro-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23317943
(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carboxamide
CID 169068486
4-amino-5-fluoro-1-[(2R,5S)-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one
CID 169190403
(2R,3R,4S,5R)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile
CID 54260456
1-[(3aR,6aS)-3-hydroxy-3a-methyl-4-oxo-2,3,6,6a-tetrahydrofuro[2,3-c]furan-2-yl]-4-amino-5-fluoropyrimidin-2-one
CID 58226952
4-amino-1-[5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 25050612
4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 57309584

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-5-[difluoro(hydroxy)methyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-5-[difluoro(hydroxy)methyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one (CID 118296178) is 4-amino-1-[(2R,3R,4S,5R)-5-[difluoro(hydroxy)methyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,4S,5R)-5-[difluoro(hydroxy)methyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,4S,5R)-5-[difluoro(hydroxy)methyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one is Nc1nc(=O)n([C@@H]2O[C@](C(F)F)(C(O)(F)F)[C@@H](O)[C@H]2O)cc1F.
What is the InChIKey of 4-amino-1-[(2R,3R,4S,5R)-5-[difluoro(hydroxy)methyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one?
The InChIKey is NNYPKFUINAENMO-AYQXTPAHSA-N. The full InChI is InChI=1S/C10H10F5N3O5/c11-2-1-18(8(21)17-5(2)16)6-3(19)4(20)9(23-6,7(12)13)10(14,15)22/h1,3-4,6-7,19-20,22H,(H2,16,17,21)/t3-,4+,6-,9-/m1/s1.
What are the key properties of 4-amino-1-[(2R,3R,4S,5R)-5-[difluoro(hydroxy)methyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one?
4-amino-1-[(2R,3R,4S,5R)-5-[difluoro(hydroxy)methyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one has a molecular weight of 347.20 g/mol, XLogP of -1.20, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,4S,5R)-5-[difluoro(hydroxy)methyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one is sourced from PubChem (CID 118296178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).