5-(4-amino-2,5-difluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile

C12H10F3N5O3 — CID 25051462

IUPAC5-(4-amino-2,5-difluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
SMILESN#CC1(CO)OC(n2cc(F)c3c(N)nc(F)nc32)C(F)C1O
InChIInChI=1S/C12H10F3N5O3/c13-4-1-20(9-5(4)8(17)18-11(15)19-9)10-6(14)7(22)12(2-16,3-21)23-10/h1,6-7,10,21-22H,3H2,(H2,17,18,19)
InChIKeyRVPXQSNZSNLJGX-UHFFFAOYSA-N
MW329.24 g/mol
LogP-0.23
Rot. Bonds2

About 5-(4-amino-2,5-difluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile

5-(4-amino-2,5-difluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile (PubChem CID 25051462) has the molecular formula C12H10F3N5O3 and a molecular weight of 329.24 g/mol. Its IUPAC name is 5-(4-amino-2,5-difluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile.

Molecular Properties

Compound Name5-(4-amino-2,5-difluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
PubChem CID25051462
Molecular FormulaC12H10F3N5O3
Molecular Weight329.24 g/mol
Exact Mass329.07
IUPAC Name5-(4-amino-2,5-difluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
SMILESN#CC1(CO)OC(n2cc(F)c3c(N)nc(F)nc32)C(F)C1O
InChIInChI=1S/C12H10F3N5O3/c13-4-1-20(9-5(4)8(17)18-11(15)19-9)10-6(14)7(22)12(2-16,3-21)23-10/h1,6-7,10,21-22H,3H2,(H2,17,18,19)
InChIKeyRVPXQSNZSNLJGX-UHFFFAOYSA-N
XLogP-0.23
TPSA130.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 175677766
(2R,3R,4S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 175677764
4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione
CID 166116514
4-amino-1-[5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 25050612
(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 142617659
(2R,3R,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 118060977
4-amino-1-[(2R,3S,4S,5R)-5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione
CID 166116504
4-amino-1-[(2R,3S,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 170388493
(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carboxamide
CID 169068486
5-(6-amino-2-fluoropurin-9-yl)-2-(butoxymethyl)-2-ethynyl-4-fluorooxolan-3-ol
CID 176740789
(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile
CID 58013914
[[(2R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 139542813

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-2,5-difluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?
The IUPAC name of 5-(4-amino-2,5-difluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile (CID 25051462) is 5-(4-amino-2,5-difluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile.
What is the SMILES notation for 5-(4-amino-2,5-difluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?
The canonical SMILES for 5-(4-amino-2,5-difluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile is N#CC1(CO)OC(n2cc(F)c3c(N)nc(F)nc32)C(F)C1O.
What is the InChIKey of 5-(4-amino-2,5-difluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?
The InChIKey is RVPXQSNZSNLJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5O3/c13-4-1-20(9-5(4)8(17)18-11(15)19-9)10-6(14)7(22)12(2-16,3-21)23-10/h1,6-7,10,21-22H,3H2,(H2,17,18,19).
What are the key properties of 5-(4-amino-2,5-difluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?
5-(4-amino-2,5-difluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile has a molecular weight of 329.24 g/mol, XLogP of -0.23, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-2,5-difluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile is sourced from PubChem (CID 25051462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).