methyl 2-[4-[2-[[(2R,3R,4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-(1,3-thiazol-4-yl)propyl]phenyl]benzoate

C34H34ClFN6O7S — CID 167197446

IUPACmethyl 2-[4-[2-[[(2R,3R,4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-(1,3-thiazol-4-yl)propyl]phenyl]benzoate
SMILESCCCNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2ccc(-c3ccccc3C(=O)OC)cc2)(C(=O)OC)c2cscn2)[C@@H](O)[C@@H]1F
InChIInChI=1S/C34H34ClFN6O7S/c1-4-13-37-28-26-29(41-33(35)40-28)42(17-38-26)30-25(36)27(43)23(49-30)15-48-34(32(45)47-3,24-16-50-18-39-24)14-19-9-11-20(12-10-19)21-7-5-6-8-22(21)31(44)46-2/h5-12,16-18,23,25,27,30,43H,4,13-15H2,1-3H3,(H,37,40,41)/t23-,25+,27-,30-,34?/m1/s1
InChIKeyJCFRMGPJPIMJOA-KSZGQIMUSA-N
MW725.20 g/mol
LogP5.14
Rot. Bonds13

About methyl 2-[4-[2-[[(2R,3R,4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-(1,3-thiazol-4-yl)propyl]phenyl]benzoate

methyl 2-[4-[2-[[(2R,3R,4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-(1,3-thiazol-4-yl)propyl]phenyl]benzoate (PubChem CID 167197446) has the molecular formula C34H34ClFN6O7S and a molecular weight of 725.20 g/mol. Its IUPAC name is methyl 2-[4-[2-[[(2R,3R,4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-(1,3-thiazol-4-yl)propyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[[(2R,3R,4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-(1,3-thiazol-4-yl)propyl]phenyl]benzoate
PubChem CID167197446
Molecular FormulaC34H34ClFN6O7S
Molecular Weight725.20 g/mol
Exact Mass724.19
IUPAC Namemethyl 2-[4-[2-[[(2R,3R,4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-(1,3-thiazol-4-yl)propyl]phenyl]benzoate
SMILESCCCNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2ccc(-c3ccccc3C(=O)OC)cc2)(C(=O)OC)c2cscn2)[C@@H](O)[C@@H]1F
InChIInChI=1S/C34H34ClFN6O7S/c1-4-13-37-28-26-29(41-33(35)40-28)42(17-38-26)30-25(36)27(43)23(49-30)15-48-34(32(45)47-3,24-16-50-18-39-24)14-19-9-11-20(12-10-19)21-7-5-6-8-22(21)31(44)46-2/h5-12,16-18,23,25,27,30,43H,4,13-15H2,1-3H3,(H,37,40,41)/t23-,25+,27-,30-,34?/m1/s1
InChIKeyJCFRMGPJPIMJOA-KSZGQIMUSA-N
XLogP5.14
TPSA159.81 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.20
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze methyl 2-[4-[2-[[(2R,3R,4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-(1,3-thiazol-4-yl)propyl]phenyl]benzoate with MolForge

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Related Compounds

2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-[4-(2-isocyanophenyl)phenyl]-2-(1,3-thiazol-4-yl)propanoic acid
CID 166028157
2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(4-phenylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid
CID 155415265
(4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 166028169
4-[4-[(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid;4-[4-[(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid
CID 167581449
[[(2R,3R,4S,5R)-5-[2-chloro-6-[(4-methylphenyl)methylamino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 139482006
2-[4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid
CID 146276851
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
(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-[4-[2-(hydroxymethyl)-6-methoxyphenyl]phenyl]-2-(1,3-thiazol-4-yl)propanoic acid
CID 155415311
2-[4-[2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid
CID 167197901
(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]-3-(4-phenylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid
CID 146276576
[(1R)-1-[[(2R,3R,4S,5R)-5-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 134326810
(2S)-2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(1,3-thiazol-4-yl)propanoic acid
CID 146276822

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[[(2R,3R,4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-(1,3-thiazol-4-yl)propyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[2-[[(2R,3R,4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-(1,3-thiazol-4-yl)propyl]phenyl]benzoate (CID 167197446) is methyl 2-[4-[2-[[(2R,3R,4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-(1,3-thiazol-4-yl)propyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[2-[[(2R,3R,4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-(1,3-thiazol-4-yl)propyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[2-[[(2R,3R,4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-(1,3-thiazol-4-yl)propyl]phenyl]benzoate is CCCNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2ccc(-c3ccccc3C(=O)OC)cc2)(C(=O)OC)c2cscn2)[C@@H](O)[C@@H]1F.
What is the InChIKey of methyl 2-[4-[2-[[(2R,3R,4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-(1,3-thiazol-4-yl)propyl]phenyl]benzoate?
The InChIKey is JCFRMGPJPIMJOA-KSZGQIMUSA-N. The full InChI is InChI=1S/C34H34ClFN6O7S/c1-4-13-37-28-26-29(41-33(35)40-28)42(17-38-26)30-25(36)27(43)23(49-30)15-48-34(32(45)47-3,24-16-50-18-39-24)14-19-9-11-20(12-10-19)21-7-5-6-8-22(21)31(44)46-2/h5-12,16-18,23,25,27,30,43H,4,13-15H2,1-3H3,(H,37,40,41)/t23-,25+,27-,30-,34?/m1/s1.
What are the key properties of methyl 2-[4-[2-[[(2R,3R,4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-(1,3-thiazol-4-yl)propyl]phenyl]benzoate?
methyl 2-[4-[2-[[(2R,3R,4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-(1,3-thiazol-4-yl)propyl]phenyl]benzoate has a molecular weight of 725.20 g/mol, XLogP of 5.14, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[[(2R,3R,4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-methoxy-3-oxo-2-(1,3-thiazol-4-yl)propyl]phenyl]benzoate is sourced from PubChem (CID 167197446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).