(2R,3S,4R,5R)-2-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol;cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;cyclohexyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;sulfide

C56H77ClF2N12O15P2S2-2 — CID 157306182

IUPAC(2R,3S,4R,5R)-2-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol;cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;cyclohexyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;sulfide
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](F)[C@@]1(C)O.CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=S)(N[C@@H](C)C(=O)OC2CCCCC2)Oc2ccccc2)[C@@H](F)[C@@]1(C)O.C[C@H](NP(=O)(Cl)Oc1ccccc1)C(=O)OC1CCCCC1.[S-2]
InChIInChI=1S/C28H38FN6O7PS.C15H21ClNO4P.C13H18FN5O4.S/c1-4-38-24-21-23(32-27(30)33-24)35(16-31-21)26-28(3,37)22(29)20(41-26)15-39-43(44,42-19-13-9-6-10-14-19)34-17(2)25(36)40-18-11-7-5-8-12-18;1-12(15(18)20-13-8-4-2-5-9-13)17-22(16,19)21-14-10-6-3-7-11-14;1-3-22-10-7-9(17-12(15)18-10)19(5-16-7)11-13(2,21)8(14)6(4-20)23-11;/h6,9-10,13-14,16-18,20,22,26,37H,4-5,7-8,11-12,15H2,1-3H3,(H,34,44)(H2,30,32,33);3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,17,19);5-6,8,11,20-21H,3-4H2,1-2H3,(H2,15,17,18);/q;;;-2/t17-,20+,22+,26+,28+,43?;12-,22?;6-,8-,11-,13-;/m001./s1
InChIKeyBCMQDBMHIHAPLX-YBIVOAEMSA-N
MW1357.83 g/mol
LogP8.02
Rot. Bonds22

About (2R,3S,4R,5R)-2-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol;cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;cyclohexyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;sulfide

(2R,3S,4R,5R)-2-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol;cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;cyclohexyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;sulfide (PubChem CID 157306182) has the molecular formula C56H77ClF2N12O15P2S2-2 and a molecular weight of 1357.83 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol;cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;cyclohexyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;sulfide.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol;cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;cyclohexyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;sulfide
PubChem CID157306182
Molecular FormulaC56H77ClF2N12O15P2S2-2
Molecular Weight1357.83 g/mol
Exact Mass1356.42
IUPAC Name(2R,3S,4R,5R)-2-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol;cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;cyclohexyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;sulfide
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](F)[C@@]1(C)O.CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=S)(N[C@@H](C)C(=O)OC2CCCCC2)Oc2ccccc2)[C@@H](F)[C@@]1(C)O.C[C@H](NP(=O)(Cl)Oc1ccccc1)C(=O)OC1CCCCC1.[S-2]
InChIInChI=1S/C28H38FN6O7PS.C15H21ClNO4P.C13H18FN5O4.S/c1-4-38-24-21-23(32-27(30)33-24)35(16-31-21)26-28(3,37)22(29)20(41-26)15-39-43(44,42-19-13-9-6-10-14-19)34-17(2)25(36)40-18-11-7-5-8-12-18;1-12(15(18)20-13-8-4-2-5-9-13)17-22(16,19)21-14-10-6-3-7-11-14;1-3-22-10-7-9(17-12(15)18-10)19(5-16-7)11-13(2,21)8(14)6(4-20)23-11;/h6,9-10,13-14,16-18,20,22,26,37H,4-5,7-8,11-12,15H2,1-3H3,(H,34,44)(H2,30,32,33);3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,17,19);5-6,8,11,20-21H,3-4H2,1-2H3,(H2,15,17,18);/q;;;-2/t17-,20+,22+,26+,28+,43?;12-,22?;6-,8-,11-,13-;/m001./s1
InChIKeyBCMQDBMHIHAPLX-YBIVOAEMSA-N
XLogP8.02
TPSA358.27 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds22
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001357.83
LogP ≤ 58.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R)-2-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol;cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;cyclohexyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;sulfide with MolForge

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Launch Full Analysis

Related Compounds

CID 90248010
CID 90248010
Benzyl (2S)-2-{[{[(2R,3R,4R,5R)-5-(2-amino-6-methoxy-9H-purin-9-yl)-3,4-dihydroxy-4-methyltetrahydrofuran-2-yl]methoxy}(naphthalen-1-yloxy)phosphoryl]amino}propanoate
CID 49862682
Cyclohexyl (2S)-2-{[{[(2R,3R,4R,5R)-5-(2-amino-6-methoxy-9H-purin-9-yl)-3,4-dihydroxy-4-methyltetrahydrofuran-2-yl]methoxy}(naphthalen-1-yloxy)phosphoryl]amino}propanoate
CID 49862685
(2S)-isopropyl 2-(((((2R,3R,4R,5R)-5-(2-amino-6-methoxy-9H-purin-9-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)amino)propanoate
CID 46239963
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 53318813
isopropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxy-purin-9-yl)-4-fluoro-3-hydroxy-4-methyl-tetrahydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate
CID 53322751
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 53325392
cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
CID 56925377
benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
CID 56925378
benzyl (2S)-1-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]phosphoryl]pyrrolidine-2-carboxylate
CID 56925481
benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phosphoryl]amino]-3-methylbutanoate
CID 56925484
cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-cyclohexyloxy-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate
CID 56925578

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol;cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;cyclohexyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;sulfide?
The IUPAC name of (2R,3S,4R,5R)-2-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol;cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;cyclohexyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;sulfide (CID 157306182) is (2R,3S,4R,5R)-2-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol;cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;cyclohexyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;sulfide.
What is the SMILES notation for (2R,3S,4R,5R)-2-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol;cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;cyclohexyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;sulfide?
The canonical SMILES for (2R,3S,4R,5R)-2-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol;cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;cyclohexyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;sulfide is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](F)[C@@]1(C)O.CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=S)(N[C@@H](C)C(=O)OC2CCCCC2)Oc2ccccc2)[C@@H](F)[C@@]1(C)O.C[C@H](NP(=O)(Cl)Oc1ccccc1)C(=O)OC1CCCCC1.[S-2].
What is the InChIKey of (2R,3S,4R,5R)-2-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol;cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;cyclohexyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;sulfide?
The InChIKey is BCMQDBMHIHAPLX-YBIVOAEMSA-N. The full InChI is InChI=1S/C28H38FN6O7PS.C15H21ClNO4P.C13H18FN5O4.S/c1-4-38-24-21-23(32-27(30)33-24)35(16-31-21)26-28(3,37)22(29)20(41-26)15-39-43(44,42-19-13-9-6-10-14-19)34-17(2)25(36)40-18-11-7-5-8-12-18;1-12(15(18)20-13-8-4-2-5-9-13)17-22(16,19)21-14-10-6-3-7-11-14;1-3-22-10-7-9(17-12(15)18-10)19(5-16-7)11-13(2,21)8(14)6(4-20)23-11;/h6,9-10,13-14,16-18,20,22,26,37H,4-5,7-8,11-12,15H2,1-3H3,(H,34,44)(H2,30,32,33);3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,17,19);5-6,8,11,20-21H,3-4H2,1-2H3,(H2,15,17,18);/q;;;-2/t17-,20+,22+,26+,28+,43?;12-,22?;6-,8-,11-,13-;/m001./s1.
What are the key properties of (2R,3S,4R,5R)-2-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol;cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;cyclohexyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;sulfide?
(2R,3S,4R,5R)-2-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol;cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;cyclohexyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;sulfide has a molecular weight of 1357.83 g/mol, XLogP of 8.02, 22 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol;cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;cyclohexyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;sulfide is sourced from PubChem (CID 157306182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).