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

C16H16ClFN6O5S — CID 167197739

IUPAC2-[[(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
SMILESCC(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O)(C(=O)O)c1cscn1
InChIInChI=1S/C16H16ClFN6O5S/c1-16(14(26)27,7-3-30-5-21-7)28-2-6-10(25)8(18)13(29-6)24-4-20-9-11(19)22-15(17)23-12(9)24/h3-6,8,10,13,25H,2H2,1H3,(H,26,27)(H2,19,22,23)/t6-,8+,10-,13-,16?/m1/s1
InChIKeyUHKJPOPBBRITNP-XQLCENCOSA-N
MW458.86 g/mol
LogP1.13
Rot. Bonds6

About 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

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 (PubChem CID 167197739) has the molecular formula C16H16ClFN6O5S and a molecular weight of 458.86 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]-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]-2-(1,3-thiazol-4-yl)propanoic acid
PubChem CID167197739
Molecular FormulaC16H16ClFN6O5S
Molecular Weight458.86 g/mol
Exact Mass458.06
IUPAC Name2-[[(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
SMILESCC(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O)(C(=O)O)c1cscn1
InChIInChI=1S/C16H16ClFN6O5S/c1-16(14(26)27,7-3-30-5-21-7)28-2-6-10(25)8(18)13(29-6)24-4-20-9-11(19)22-15(17)23-12(9)24/h3-6,8,10,13,25H,2H2,1H3,(H,26,27)(H2,19,22,23)/t6-,8+,10-,13-,16?/m1/s1
InChIKeyUHKJPOPBBRITNP-XQLCENCOSA-N
XLogP1.13
TPSA158.50 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.86
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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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]-2-[(4-hydroxyphenyl)methyl]propanedioic acid
CID 134327019
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
[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropyl carbonate
CID 139431168
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
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
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
ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxobutanoate
CID 134338175
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]-2-(1,3-benzothiazol-2-ylmethyl)propanedioic acid
CID 134326387
2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-carboxy-2-methyl-1H-pyrazol-2-ium-5-yl)methyl]propanedioic acid
CID 166562496
[(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

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]-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]-2-(1,3-thiazol-4-yl)propanoic acid (CID 167197739) is 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.
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]-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]-2-(1,3-thiazol-4-yl)propanoic acid is CC(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O)(C(=O)O)c1cscn1.
What is the InChIKey of 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?
The InChIKey is UHKJPOPBBRITNP-XQLCENCOSA-N. The full InChI is InChI=1S/C16H16ClFN6O5S/c1-16(14(26)27,7-3-30-5-21-7)28-2-6-10(25)8(18)13(29-6)24-4-20-9-11(19)22-15(17)23-12(9)24/h3-6,8,10,13,25H,2H2,1H3,(H,26,27)(H2,19,22,23)/t6-,8+,10-,13-,16?/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]-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]-2-(1,3-thiazol-4-yl)propanoic acid has a molecular weight of 458.86 g/mol, XLogP of 1.13, 6 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]-2-(1,3-thiazol-4-yl)propanoic acid is sourced from PubChem (CID 167197739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).