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

C29H23ClFN7O5S — CID 166028157

IUPAC2-[[(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
SMILES[C-]#[N+]c1ccccc1-c1ccc(CC(OC[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@@H](F)[C@@H]2O)(C(=O)O)c2cscn2)cc1
InChIInChI=1S/C29H23ClFN7O5S/c1-33-18-5-3-2-4-17(18)16-8-6-15(7-9-16)10-29(27(40)41,20-12-44-14-35-20)42-11-19-23(39)21(31)26(43-19)38-13-34-22-24(32)36-28(30)37-25(22)38/h2-9,12-14,19,21,23,26,39H,10-11H2,(H,40,41)(H2,32,36,37)/t19-,21+,23-,26-,29?/m1/s1
InChIKeyVCWCEBVLSDSWEV-KSVDRFCDSA-N
MW636.07 g/mol
LogP4.57
Rot. Bonds9

About 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

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 (PubChem CID 166028157) has the molecular formula C29H23ClFN7O5S and a molecular weight of 636.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID166028157
Molecular FormulaC29H23ClFN7O5S
Molecular Weight636.07 g/mol
Exact Mass635.12
IUPAC Name2-[[(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
SMILES[C-]#[N+]c1ccccc1-c1ccc(CC(OC[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@@H](F)[C@@H]2O)(C(=O)O)c2cscn2)cc1
InChIInChI=1S/C29H23ClFN7O5S/c1-33-18-5-3-2-4-17(18)16-8-6-15(7-9-16)10-29(27(40)41,20-12-44-14-35-20)42-11-19-23(39)21(31)26(43-19)38-13-34-22-24(32)36-28(30)37-25(22)38/h2-9,12-14,19,21,23,26,39H,10-11H2,(H,40,41)(H2,32,36,37)/t19-,21+,23-,26-,29?/m1/s1
InChIKeyVCWCEBVLSDSWEV-KSVDRFCDSA-N
XLogP4.57
TPSA162.86 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.07
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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
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)-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-[[(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-[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
(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
(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-amino-1,3-thiazol-4-yl)-3-phenylpropanoic acid
CID 155415241
2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-hydroxyphenyl)methyl]propanedioic acid
CID 134327019
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
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
2-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)propanedioic acid
CID 142302785
2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-phenyl-2-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]propanoic acid
CID 135182435

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1ccccc1-c1ccc(CC(OC[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@@H](F)[C@@H]2O)(C(=O)O)c2cscn2)cc1.
What is the InChIKey of 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?
The InChIKey is VCWCEBVLSDSWEV-KSVDRFCDSA-N. The full InChI is InChI=1S/C29H23ClFN7O5S/c1-33-18-5-3-2-4-17(18)16-8-6-15(7-9-16)10-29(27(40)41,20-12-44-14-35-20)42-11-19-23(39)21(31)26(43-19)38-13-34-22-24(32)36-28(30)37-25(22)38/h2-9,12-14,19,21,23,26,39H,10-11H2,(H,40,41)(H2,32,36,37)/t19-,21+,23-,26-,29?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 636.07 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166028157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).