ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxobutanoate

C16H19ClFN5O6 — CID 134338175

IUPACethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxobutanoate
SMILESCCOC(=O)C(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O)C(C)=O
InChIInChI=1S/C16H19ClFN5O6/c1-3-27-15(26)11(6(2)24)28-4-7-10(25)8(18)14(29-7)23-5-20-9-12(19)21-16(17)22-13(9)23/h5,7-8,10-11,14,25H,3-4H2,1-2H3,(H2,19,21,22)/t7-,8+,10-,11?,14-/m1/s1
InChIKeyXEKMOQACJUDZNR-MXCUAMMDSA-N
MW431.81 g/mol
LogP0.20
Rot. Bonds7

About ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxobutanoate

ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxobutanoate (PubChem CID 134338175) has the molecular formula C16H19ClFN5O6 and a molecular weight of 431.81 g/mol. Its IUPAC name is ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxobutanoate
PubChem CID134338175
Molecular FormulaC16H19ClFN5O6
Molecular Weight431.81 g/mol
Exact Mass431.10
IUPAC Nameethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxobutanoate
SMILESCCOC(=O)C(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O)C(C)=O
InChIInChI=1S/C16H19ClFN5O6/c1-3-27-15(26)11(6(2)24)28-4-7-10(25)8(18)14(29-7)23-5-20-9-12(19)21-16(17)22-13(9)23/h5,7-8,10-11,14,25H,3-4H2,1-2H3,(H2,19,21,22)/t7-,8+,10-,11?,14-/m1/s1
InChIKeyXEKMOQACJUDZNR-MXCUAMMDSA-N
XLogP0.20
TPSA151.68 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.81
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[1-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methoxy-2-oxoethyl]phosphonic acid
CID 134338141
[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropyl carbonate
CID 139431168
[(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 158850361
[1-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469542
2-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-hydroxy-3-(methylideneamino)oxolan-2-yl]methoxy]propanedioic acid
CID 158934174
[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139431163
(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 56973707
ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-3-oxobutanoate
CID 134338148
ethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetate
CID 135194282
[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoate
CID 22808534
2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(1,3-thiazol-4-yl)propanoic acid
CID 167197739
2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-methylphenyl)methyl]propanedioic acid
CID 134338140

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxobutanoate?
The IUPAC name of ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxobutanoate (CID 134338175) is ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxobutanoate is CCOC(=O)C(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O)C(C)=O.
What is the InChIKey of ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxobutanoate?
The InChIKey is XEKMOQACJUDZNR-MXCUAMMDSA-N. The full InChI is InChI=1S/C16H19ClFN5O6/c1-3-27-15(26)11(6(2)24)28-4-7-10(25)8(18)14(29-7)23-5-20-9-12(19)21-16(17)22-13(9)23/h5,7-8,10-11,14,25H,3-4H2,1-2H3,(H2,19,21,22)/t7-,8+,10-,11?,14-/m1/s1.
What are the key properties of ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxobutanoate?
ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxobutanoate has a molecular weight of 431.81 g/mol, XLogP of 0.20, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxobutanoate is sourced from PubChem (CID 134338175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).