2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

C50H49F5N18O14S — CID 158933863

IUPAC2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESC#CC1(F)[C@@H](O)[C@@H](CO)O[C@H]1n1cc(F)c2c(=O)[nH]c(N)nc21.C#CC1(F)[C@@H](O)[C@@H](CO)O[C@H]1n1ccc2c(=O)[nH]c(N)nc21.C#CC1(F)[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=S)nc(N)[nH]c21.C#CC1(F)[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2cnc(N)nc21
InChIInChI=1S/C13H12F2N4O4.C13H13FN4O4.C12H12FN5O3S.C12H12FN5O3/c1-2-13(15)8(21)6(4-20)23-11(13)19-3-5(14)7-9(19)17-12(16)18-10(7)22;1-2-13(14)8(20)7(5-19)22-11(13)18-4-3-6-9(18)16-12(15)17-10(6)21;1-2-12(13)7(20)5(3-19)21-10(12)18-4-15-6-8(18)16-11(14)17-9(6)22;1-2-12(13)8(20)7(4-19)21-10(12)18-5-16-6-3-15-11(14)17-9(6)18/h1,3,6,8,11,20-21H,4H2,(H3,16,17,18,22);1,3-4,7-8,11,19-20H,5H2,(H3,15,16,17,21);1,4-5,7,10,19-20H,3H2,(H3,14,16,17,22);1,3,5,7-8,10,19-20H,4H2,(H2,14,15,17)/t6-,8+,11-,13?;7-,8+,11-,13?;5-,7+,10-,12?;7-,8+,10-,12?/m1111/s1
InChIKeyJJKFTRJHIDTJHB-QXGGAACISA-N
MW1253.11 g/mol
LogP-3.40
Rot. Bonds8

About 2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 158933863) has the molecular formula C50H49F5N18O14S and a molecular weight of 1253.11 g/mol. Its IUPAC name is 2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID158933863
Molecular FormulaC50H49F5N18O14S
Molecular Weight1253.11 g/mol
Exact Mass1252.33
IUPAC Name2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESC#CC1(F)[C@@H](O)[C@@H](CO)O[C@H]1n1cc(F)c2c(=O)[nH]c(N)nc21.C#CC1(F)[C@@H](O)[C@@H](CO)O[C@H]1n1ccc2c(=O)[nH]c(N)nc21.C#CC1(F)[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=S)nc(N)[nH]c21.C#CC1(F)[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2cnc(N)nc21
InChIInChI=1S/C13H12F2N4O4.C13H13FN4O4.C12H12FN5O3S.C12H12FN5O3/c1-2-13(15)8(21)6(4-20)23-11(13)19-3-5(14)7-9(19)17-12(16)18-10(7)22;1-2-13(14)8(20)7(5-19)22-11(13)18-4-3-6-9(18)16-12(15)17-10(6)21;1-2-12(13)7(20)5(3-19)21-10(12)18-4-15-6-8(18)16-11(14)17-9(6)22;1-2-12(13)8(20)7(4-19)21-10(12)18-5-16-6-3-15-11(14)17-9(6)18/h1,3,6,8,11,20-21H,4H2,(H3,16,17,18,22);1,3-4,7-8,11,19-20H,5H2,(H3,15,16,17,21);1,4-5,7,10,19-20H,3H2,(H3,14,16,17,22);1,3,5,7-8,10,19-20H,4H2,(H2,14,15,17)/t6-,8+,11-,13?;7-,8+,11-,13?;5-,7+,10-,12?;7-,8+,10-,12?/m1111/s1
InChIKeyJJKFTRJHIDTJHB-QXGGAACISA-N
XLogP-3.40
TPSA494.30 Ų
H-Bond Donors15
H-Bond Acceptors30
Rotatable Bonds8
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001253.11
LogP ≤ 5-3.40
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol with MolForge

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Related Compounds

2-amino-7-[(2R,4S,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,4S,5R)-2-(2-aminopurin-9-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 158623788
2-amino-7-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-4-(2-chloroethynyl)-2-(hydroxymethyl)oxolan-3-ol
CID 161073024
2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-2-(hydroxymethyl)-4-prop-1-ynyloxolan-3-ol
CID 159863906
2-amino-9-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(2-chloroethynyl)-4-fluoro-2-[(1R)-1-hydroxyethyl]oxolan-3-ol;7-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-fluoro-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 162190727
2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-[(1R)-1-hydroxyethyl]-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-[(1R)-1-hydroxyethyl]-3-prop-1-ynyloxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-[(1R)-1-hydroxyethyl]-3-prop-1-ynyloxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-[(1R)-1-hydroxyethyl]-3-prop-1-ynyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-2-[(1R)-1-hydroxyethyl]-4-prop-1-ynyloxolan-3-ol
CID 159810776
[[(1R)-1-[(2S,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3R,5R)-4-amino-5-(2-aminopurin-9-yl)-4-(2-chloroethynyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 157426830
propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate
CID 161108311
propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate
CID 161312605
propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate
CID 160576116
1-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-sulfanylidenepyrimidin-4-one
CID 122449969
2-amino-9-[(2R,5S)-3-ethynyl-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 148727205
4-amino-1-[(4S)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 145393470

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of 2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (CID 158933863) is 2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for 2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for 2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is C#CC1(F)[C@@H](O)[C@@H](CO)O[C@H]1n1cc(F)c2c(=O)[nH]c(N)nc21.C#CC1(F)[C@@H](O)[C@@H](CO)O[C@H]1n1ccc2c(=O)[nH]c(N)nc21.C#CC1(F)[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=S)nc(N)[nH]c21.C#CC1(F)[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2cnc(N)nc21.
What is the InChIKey of 2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is JJKFTRJHIDTJHB-QXGGAACISA-N. The full InChI is InChI=1S/C13H12F2N4O4.C13H13FN4O4.C12H12FN5O3S.C12H12FN5O3/c1-2-13(15)8(21)6(4-20)23-11(13)19-3-5(14)7-9(19)17-12(16)18-10(7)22;1-2-13(14)8(20)7(5-19)22-11(13)18-4-3-6-9(18)16-12(15)17-10(6)21;1-2-12(13)7(20)5(3-19)21-10(12)18-4-15-6-8(18)16-11(14)17-9(6)22;1-2-12(13)8(20)7(4-19)21-10(12)18-5-16-6-3-15-11(14)17-9(6)18/h1,3,6,8,11,20-21H,4H2,(H3,16,17,18,22);1,3-4,7-8,11,19-20H,5H2,(H3,15,16,17,21);1,4-5,7,10,19-20H,3H2,(H3,14,16,17,22);1,3,5,7-8,10,19-20H,4H2,(H2,14,15,17)/t6-,8+,11-,13?;7-,8+,11-,13?;5-,7+,10-,12?;7-,8+,10-,12?/m1111/s1.
What are the key properties of 2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 1253.11 g/mol, XLogP of -3.40, 8 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 158933863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).