2-amino-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-1H-purin-6-one;[(2R,3R,4R,5R)-3-benzoyloxy-4-fluoro-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]-2-methyl-1H-purin-6-one;[(2S,3R,4R,5R)-4-fluoro-2-(iodomethyl)-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate;methane

C69H74F4IN17O20 — CID 160904307

IUPAC2-amino-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-1H-purin-6-one;[(2R,3R,4R,5R)-3-benzoyloxy-4-fluoro-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]-2-methyl-1H-purin-6-one;[(2S,3R,4R,5R)-4-fluoro-2-(iodomethyl)-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate;methane
SMILESC.C.C=C1O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H](F)[C@@H]1O.CO[C@]1(CI)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H](F)[C@@H]1OC(=O)c1ccccc1.CO[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](F)[C@@H]1O.CO[C@]1(COC(=O)c2ccccc2)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H](F)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C26H23FN4O7.C19H18FIN4O5.C11H14FN5O5.C11H11FN4O3.2CH4/c1-15-29-21-19(22(32)30-15)28-14-31(21)23-18(27)20(37-25(34)17-11-7-4-8-12-17)26(35-2,38-23)13-36-24(33)16-9-5-3-6-10-16;1-10-23-15-13(16(26)24-10)22-9-25(15)17-12(20)14(19(8-21,28-2)30-17)29-18(27)11-6-4-3-5-7-11;1-21-11(2-18)6(19)4(12)9(22-11)17-3-14-5-7(17)15-10(13)16-8(5)20;1-4-8(17)6(12)11(19-4)16-3-13-7-9(16)14-5(2)15-10(7)18;;/h3-12,14,18,20,23H,13H2,1-2H3,(H,29,30,32);3-7,9,12,14,17H,8H2,1-2H3,(H,23,24,26);3-4,6,9,18-19H,2H2,1H3,(H3,13,15,16,20);3,6,8,11,17H,1H2,2H3,(H,14,15,18);2*1H4/t18-,20+,23-,26-;12-,14+,17-,19-;4-,6+,9-,11-;6-,8-,11-;;/m1111../s1
InChIKeySPXQXWOEZMYIFU-XUORRKQRSA-N
MW1664.35 g/mol
LogP4.72
Rot. Bonds16

About 2-amino-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-1H-purin-6-one;[(2R,3R,4R,5R)-3-benzoyloxy-4-fluoro-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]-2-methyl-1H-purin-6-one;[(2S,3R,4R,5R)-4-fluoro-2-(iodomethyl)-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate;methane

2-amino-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-1H-purin-6-one;[(2R,3R,4R,5R)-3-benzoyloxy-4-fluoro-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]-2-methyl-1H-purin-6-one;[(2S,3R,4R,5R)-4-fluoro-2-(iodomethyl)-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate;methane (PubChem CID 160904307) has the molecular formula C69H74F4IN17O20 and a molecular weight of 1664.35 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-1H-purin-6-one;[(2R,3R,4R,5R)-3-benzoyloxy-4-fluoro-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]-2-methyl-1H-purin-6-one;[(2S,3R,4R,5R)-4-fluoro-2-(iodomethyl)-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate;methane.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-1H-purin-6-one;[(2R,3R,4R,5R)-3-benzoyloxy-4-fluoro-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]-2-methyl-1H-purin-6-one;[(2S,3R,4R,5R)-4-fluoro-2-(iodomethyl)-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate;methane
PubChem CID160904307
Molecular FormulaC69H74F4IN17O20
Molecular Weight1664.35 g/mol
Exact Mass1663.43
IUPAC Name2-amino-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-1H-purin-6-one;[(2R,3R,4R,5R)-3-benzoyloxy-4-fluoro-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]-2-methyl-1H-purin-6-one;[(2S,3R,4R,5R)-4-fluoro-2-(iodomethyl)-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate;methane
SMILESC.C.C=C1O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H](F)[C@@H]1O.CO[C@]1(CI)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H](F)[C@@H]1OC(=O)c1ccccc1.CO[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](F)[C@@H]1O.CO[C@]1(COC(=O)c2ccccc2)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H](F)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C26H23FN4O7.C19H18FIN4O5.C11H14FN5O5.C11H11FN4O3.2CH4/c1-15-29-21-19(22(32)30-15)28-14-31(21)23-18(27)20(37-25(34)17-11-7-4-8-12-17)26(35-2,38-23)13-36-24(33)16-9-5-3-6-10-16;1-10-23-15-13(16(26)24-10)22-9-25(15)17-12(20)14(19(8-21,28-2)30-17)29-18(27)11-6-4-3-5-7-11;1-21-11(2-18)6(19)4(12)9(22-11)17-3-14-5-7(17)15-10(13)16-8(5)20;1-4-8(17)6(12)11(19-4)16-3-13-7-9(16)14-5(2)15-10(7)18;;/h3-12,14,18,20,23H,13H2,1-2H3,(H,29,30,32);3-7,9,12,14,17H,8H2,1-2H3,(H,23,24,26);3-4,6,9,18-19H,2H2,1H3,(H3,13,15,16,20);3,6,8,11,17H,1H2,2H3,(H,14,15,18);2*1H4/t18-,20+,23-,26-;12-,14+,17-,19-;4-,6+,9-,11-;6-,8-,11-;;/m1111../s1
InChIKeySPXQXWOEZMYIFU-XUORRKQRSA-N
XLogP4.72
TPSA484.50 Ų
H-Bond Donors8
H-Bond Acceptors33
Rotatable Bonds16
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001664.35
LogP ≤ 54.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-amino-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-1H-purin-6-one;[(2R,3R,4R,5R)-3-benzoyloxy-4-fluoro-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]-2-methyl-1H-purin-6-one;[(2S,3R,4R,5R)-4-fluoro-2-(iodomethyl)-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate;methane with MolForge

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Launch Full Analysis

Related Compounds

2-amino-9-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-1H-purin-6-one
CID 137277013
2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135509825
[(2R,3R,4R,5R)-2-ethenyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 136635729
[(2R,3S,5R)-3-benzoyloxy-4,4-dimethyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 152893623
[(2R,3S,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 163199379
[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 137248540
2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxy-3,3-dimethyloxolan-2-yl]-1H-purin-6-one
CID 137282437
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 163261814
[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 135978131
benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 137167392
N-[1-[(2R,3S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 126541466
2-amino-9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2R,3R,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-(aminomethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;methane
CID 158589838

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-1H-purin-6-one;[(2R,3R,4R,5R)-3-benzoyloxy-4-fluoro-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]-2-methyl-1H-purin-6-one;[(2S,3R,4R,5R)-4-fluoro-2-(iodomethyl)-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate;methane?
The IUPAC name of 2-amino-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-1H-purin-6-one;[(2R,3R,4R,5R)-3-benzoyloxy-4-fluoro-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]-2-methyl-1H-purin-6-one;[(2S,3R,4R,5R)-4-fluoro-2-(iodomethyl)-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate;methane (CID 160904307) is 2-amino-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-1H-purin-6-one;[(2R,3R,4R,5R)-3-benzoyloxy-4-fluoro-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]-2-methyl-1H-purin-6-one;[(2S,3R,4R,5R)-4-fluoro-2-(iodomethyl)-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate;methane.
What is the SMILES notation for 2-amino-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-1H-purin-6-one;[(2R,3R,4R,5R)-3-benzoyloxy-4-fluoro-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]-2-methyl-1H-purin-6-one;[(2S,3R,4R,5R)-4-fluoro-2-(iodomethyl)-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate;methane?
The canonical SMILES for 2-amino-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-1H-purin-6-one;[(2R,3R,4R,5R)-3-benzoyloxy-4-fluoro-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]-2-methyl-1H-purin-6-one;[(2S,3R,4R,5R)-4-fluoro-2-(iodomethyl)-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate;methane is C.C.C=C1O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H](F)[C@@H]1O.CO[C@]1(CI)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H](F)[C@@H]1OC(=O)c1ccccc1.CO[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](F)[C@@H]1O.CO[C@]1(COC(=O)c2ccccc2)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H](F)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of 2-amino-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-1H-purin-6-one;[(2R,3R,4R,5R)-3-benzoyloxy-4-fluoro-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]-2-methyl-1H-purin-6-one;[(2S,3R,4R,5R)-4-fluoro-2-(iodomethyl)-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate;methane?
The InChIKey is SPXQXWOEZMYIFU-XUORRKQRSA-N. The full InChI is InChI=1S/C26H23FN4O7.C19H18FIN4O5.C11H14FN5O5.C11H11FN4O3.2CH4/c1-15-29-21-19(22(32)30-15)28-14-31(21)23-18(27)20(37-25(34)17-11-7-4-8-12-17)26(35-2,38-23)13-36-24(33)16-9-5-3-6-10-16;1-10-23-15-13(16(26)24-10)22-9-25(15)17-12(20)14(19(8-21,28-2)30-17)29-18(27)11-6-4-3-5-7-11;1-21-11(2-18)6(19)4(12)9(22-11)17-3-14-5-7(17)15-10(13)16-8(5)20;1-4-8(17)6(12)11(19-4)16-3-13-7-9(16)14-5(2)15-10(7)18;;/h3-12,14,18,20,23H,13H2,1-2H3,(H,29,30,32);3-7,9,12,14,17H,8H2,1-2H3,(H,23,24,26);3-4,6,9,18-19H,2H2,1H3,(H3,13,15,16,20);3,6,8,11,17H,1H2,2H3,(H,14,15,18);2*1H4/t18-,20+,23-,26-;12-,14+,17-,19-;4-,6+,9-,11-;6-,8-,11-;;/m1111../s1.
What are the key properties of 2-amino-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-1H-purin-6-one;[(2R,3R,4R,5R)-3-benzoyloxy-4-fluoro-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]-2-methyl-1H-purin-6-one;[(2S,3R,4R,5R)-4-fluoro-2-(iodomethyl)-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate;methane?
2-amino-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-1H-purin-6-one;[(2R,3R,4R,5R)-3-benzoyloxy-4-fluoro-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]-2-methyl-1H-purin-6-one;[(2S,3R,4R,5R)-4-fluoro-2-(iodomethyl)-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate;methane has a molecular weight of 1664.35 g/mol, XLogP of 4.72, 16 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-1H-purin-6-one;[(2R,3R,4R,5R)-3-benzoyloxy-4-fluoro-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]-2-methyl-1H-purin-6-one;[(2S,3R,4R,5R)-4-fluoro-2-(iodomethyl)-2-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate;methane is sourced from PubChem (CID 160904307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).