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-oxo-2-[(3-phenoxyphenyl)methyl]butanoate

C40H47ClFN5O10 — CID 134338205

IUPACethyl 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-oxo-2-[(3-phenoxyphenyl)methyl]butanoate
SMILESCCOC(=O)C(Cc1cccc(Oc2ccccc2)c1)(OC[C@H]1O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H](F)[C@@H]1C)C(C)=O
InChIInChI=1S/C40H47ClFN5O10/c1-10-52-34(49)40(24(3)48,20-25-15-14-18-27(19-25)54-26-16-12-11-13-17-26)53-21-28-23(2)29(42)33(55-28)46-22-43-30-31(46)44-35(41)45-32(30)47(36(50)56-38(4,5)6)37(51)57-39(7,8)9/h11-19,22-23,28-29,33H,10,20-21H2,1-9H3/t23-,28-,29+,33-,40?/m1/s1
InChIKeyWIOMIKSBSYIKFR-NTXBYXPFSA-N
MW812.29 g/mol
LogP7.97
Rot. Bonds12

About 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-oxo-2-[(3-phenoxyphenyl)methyl]butanoate

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-oxo-2-[(3-phenoxyphenyl)methyl]butanoate (PubChem CID 134338205) has the molecular formula C40H47ClFN5O10 and a molecular weight of 812.29 g/mol. Its IUPAC name is 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-oxo-2-[(3-phenoxyphenyl)methyl]butanoate.

Molecular Properties

Compound Nameethyl 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-oxo-2-[(3-phenoxyphenyl)methyl]butanoate
PubChem CID134338205
Molecular FormulaC40H47ClFN5O10
Molecular Weight812.29 g/mol
Exact Mass811.30
IUPAC Nameethyl 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-oxo-2-[(3-phenoxyphenyl)methyl]butanoate
SMILESCCOC(=O)C(Cc1cccc(Oc2ccccc2)c1)(OC[C@H]1O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H](F)[C@@H]1C)C(C)=O
InChIInChI=1S/C40H47ClFN5O10/c1-10-52-34(49)40(24(3)48,20-25-15-14-18-27(19-25)54-26-16-12-11-13-17-26)53-21-28-23(2)29(42)33(55-28)46-22-43-30-31(46)44-35(41)45-32(30)47(36(50)56-38(4,5)6)37(51)57-39(7,8)9/h11-19,22-23,28-29,33H,10,20-21H2,1-9H3/t23-,28-,29+,33-,40?/m1/s1
InChIKeyWIOMIKSBSYIKFR-NTXBYXPFSA-N
XLogP7.97
TPSA170.50 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.29
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 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-oxo-2-[(3-phenoxyphenyl)methyl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-oxo-2-[(3-phenoxyphenyl)methyl]butanoate?
The IUPAC name of 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-oxo-2-[(3-phenoxyphenyl)methyl]butanoate (CID 134338205) is 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-oxo-2-[(3-phenoxyphenyl)methyl]butanoate.
What is the SMILES notation for 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-oxo-2-[(3-phenoxyphenyl)methyl]butanoate?
The canonical SMILES for 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-oxo-2-[(3-phenoxyphenyl)methyl]butanoate is CCOC(=O)C(Cc1cccc(Oc2ccccc2)c1)(OC[C@H]1O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H](F)[C@@H]1C)C(C)=O.
What is the InChIKey of 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-oxo-2-[(3-phenoxyphenyl)methyl]butanoate?
The InChIKey is WIOMIKSBSYIKFR-NTXBYXPFSA-N. The full InChI is InChI=1S/C40H47ClFN5O10/c1-10-52-34(49)40(24(3)48,20-25-15-14-18-27(19-25)54-26-16-12-11-13-17-26)53-21-28-23(2)29(42)33(55-28)46-22-43-30-31(46)44-35(41)45-32(30)47(36(50)56-38(4,5)6)37(51)57-39(7,8)9/h11-19,22-23,28-29,33H,10,20-21H2,1-9H3/t23-,28-,29+,33-,40?/m1/s1.
What are the key properties of 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-oxo-2-[(3-phenoxyphenyl)methyl]butanoate?
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-oxo-2-[(3-phenoxyphenyl)methyl]butanoate has a molecular weight of 812.29 g/mol, XLogP of 7.97, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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-oxo-2-[(3-phenoxyphenyl)methyl]butanoate is sourced from PubChem (CID 134338205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).