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

C50H53FN18O18S — CID 158623788

IUPAC2-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
SMILESC#CC1(O)[C@@H](O)[C@@H](CO)O[C@H]1n1cc(F)c2c(=O)[nH]c(N)nc21.C#CC1(O)[C@@H](O)[C@@H](CO)O[C@H]1n1ccc2c(=O)[nH]c(N)nc21.C#CC1(O)[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=S)nc(N)[nH]c21.C#CC1(O)[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2cnc(N)nc21
InChIInChI=1S/C13H13FN4O5.C13H14N4O5.C12H13N5O4S.C12H13N5O4/c1-2-13(22)8(20)6(4-19)23-11(13)18-3-5(14)7-9(18)16-12(15)17-10(7)21;1-2-13(21)8(19)7(5-18)22-11(13)17-4-3-6-9(17)15-12(14)16-10(6)20;1-2-12(20)7(19)5(3-18)21-10(12)17-4-14-6-8(17)15-11(13)16-9(6)22;1-2-12(20)8(19)7(4-18)21-10(12)17-5-15-6-3-14-11(13)16-9(6)17/h1,3,6,8,11,19-20,22H,4H2,(H3,15,16,17,21);1,3-4,7-8,11,18-19,21H,5H2,(H3,14,15,16,20);1,4-5,7,10,18-20H,3H2,(H3,13,15,16,22);1,3,5,7-8,10,18-20H,4H2,(H2,13,14,16)/t6-,8+,11-,13?;7-,8+,11-,13?;5-,7+,10-,12?;7-,8+,10-,12?/m1111/s1
InChIKeyHYIGQVKVOWUICV-QXGGAACISA-N
MW1245.15 g/mol
LogP-7.31
Rot. Bonds8

About 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

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 (PubChem CID 158623788) has the molecular formula C50H53FN18O18S and a molecular weight of 1245.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID158623788
Molecular FormulaC50H53FN18O18S
Molecular Weight1245.15 g/mol
Exact Mass1244.35
IUPAC Name2-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
SMILESC#CC1(O)[C@@H](O)[C@@H](CO)O[C@H]1n1cc(F)c2c(=O)[nH]c(N)nc21.C#CC1(O)[C@@H](O)[C@@H](CO)O[C@H]1n1ccc2c(=O)[nH]c(N)nc21.C#CC1(O)[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=S)nc(N)[nH]c21.C#CC1(O)[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2cnc(N)nc21
InChIInChI=1S/C13H13FN4O5.C13H14N4O5.C12H13N5O4S.C12H13N5O4/c1-2-13(22)8(20)6(4-19)23-11(13)18-3-5(14)7-9(18)16-12(15)17-10(7)21;1-2-13(21)8(19)7(5-18)22-11(13)17-4-3-6-9(17)15-12(14)16-10(6)20;1-2-12(20)7(19)5(3-18)21-10(12)17-4-14-6-8(17)15-11(13)16-9(6)22;1-2-12(20)8(19)7(4-18)21-10(12)17-5-15-6-3-14-11(13)16-9(6)17/h1,3,6,8,11,19-20,22H,4H2,(H3,15,16,17,21);1,3-4,7-8,11,18-19,21H,5H2,(H3,14,15,16,20);1,4-5,7,10,18-20H,3H2,(H3,13,15,16,22);1,3,5,7-8,10,18-20H,4H2,(H2,13,14,16)/t6-,8+,11-,13?;7-,8+,11-,13?;5-,7+,10-,12?;7-,8+,10-,12?/m1111/s1
InChIKeyHYIGQVKVOWUICV-QXGGAACISA-N
XLogP-7.31
TPSA575.22 Ų
H-Bond Donors19
H-Bond Acceptors34
Rotatable Bonds8
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001245.15
LogP ≤ 5-7.31
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1034

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-3,4-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 with MolForge

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Related Compounds

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
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,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
2-amino-9-[(2R,5S)-3-ethynyl-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 148727205
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
2-amino-9-[(2R,3R,4R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135515414
1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 122453708

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CC1(O)[C@@H](O)[C@@H](CO)O[C@H]1n1cc(F)c2c(=O)[nH]c(N)nc21.C#CC1(O)[C@@H](O)[C@@H](CO)O[C@H]1n1ccc2c(=O)[nH]c(N)nc21.C#CC1(O)[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=S)nc(N)[nH]c21.C#CC1(O)[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-3,4-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?
The InChIKey is HYIGQVKVOWUICV-QXGGAACISA-N. The full InChI is InChI=1S/C13H13FN4O5.C13H14N4O5.C12H13N5O4S.C12H13N5O4/c1-2-13(22)8(20)6(4-19)23-11(13)18-3-5(14)7-9(18)16-12(15)17-10(7)21;1-2-13(21)8(19)7(5-18)22-11(13)17-4-3-6-9(17)15-12(14)16-10(6)20;1-2-12(20)7(19)5(3-18)21-10(12)17-4-14-6-8(17)15-11(13)16-9(6)22;1-2-12(20)8(19)7(4-18)21-10(12)17-5-15-6-3-14-11(13)16-9(6)17/h1,3,6,8,11,19-20,22H,4H2,(H3,15,16,17,21);1,3-4,7-8,11,18-19,21H,5H2,(H3,14,15,16,20);1,4-5,7,10,18-20H,3H2,(H3,13,15,16,22);1,3,5,7-8,10,18-20H,4H2,(H2,13,14,16)/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-3,4-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?
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 has a molecular weight of 1245.15 g/mol, XLogP of -7.31, 8 rotatable bonds, 19 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158623788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).