[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(methoxycarbonyloxymethyl)-4-methyloxolan-3-yl] methyl carbonate

C15H17ClFN5O7 — CID 169299220

IUPAC[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(methoxycarbonyloxymethyl)-4-methyloxolan-3-yl] methyl carbonate
SMILESCOC(=O)OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(N)nc32)[C@](C)(F)[C@@H]1OC(=O)OC
InChIInChI=1S/C15H17ClFN5O7/c1-15(17)8(29-14(24)26-3)6(4-27-13(23)25-2)28-11(15)22-5-19-7-9(16)20-12(18)21-10(7)22/h5-6,8,11H,4H2,1-3H3,(H2,18,20,21)/t6-,8-,11-,15-/m1/s1
InChIKeyIVONXUVIFZNNLJ-NZDZXGCSSA-N
MW433.78 g/mol
LogP1.62
Rot. Bonds4

About [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(methoxycarbonyloxymethyl)-4-methyloxolan-3-yl] methyl carbonate

[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(methoxycarbonyloxymethyl)-4-methyloxolan-3-yl] methyl carbonate (PubChem CID 169299220) has the molecular formula C15H17ClFN5O7 and a molecular weight of 433.78 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(methoxycarbonyloxymethyl)-4-methyloxolan-3-yl] methyl carbonate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(methoxycarbonyloxymethyl)-4-methyloxolan-3-yl] methyl carbonate
PubChem CID169299220
Molecular FormulaC15H17ClFN5O7
Molecular Weight433.78 g/mol
Exact Mass433.08
IUPAC Name[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(methoxycarbonyloxymethyl)-4-methyloxolan-3-yl] methyl carbonate
SMILESCOC(=O)OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(N)nc32)[C@](C)(F)[C@@H]1OC(=O)OC
InChIInChI=1S/C15H17ClFN5O7/c1-15(17)8(29-14(24)26-3)6(4-27-13(23)25-2)28-11(15)22-5-19-7-9(16)20-12(18)21-10(7)22/h5-6,8,11H,4H2,1-3H3,(H2,18,20,21)/t6-,8-,11-,15-/m1/s1
InChIKeyIVONXUVIFZNNLJ-NZDZXGCSSA-N
XLogP1.62
TPSA149.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.78
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

[(3R,4R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 89394800
[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-4-methyl-3-(phenylcarbamoyloxy)oxolan-2-yl]methyl N-phenylcarbamate
CID 169299280
(2R,3R,4R,5S)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 126970527
5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 20846061
[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl 2-amino-3-methylbutanoate dichloride
CID 11330726
[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-2-(propanoyloxymethyl)oxolan-3-yl] 3-methylbutanoate
CID 166531568
2-[(2R)-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid
CID 175408390
[(2R,4R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91338447
[(2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-(benzoyloxymethyl)-4-methyloxolan-2-yl]methyl benzoate
CID 134349072
[(2R,3R,4R)-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59149389
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-methoxycarbonyloxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156841754
(2R,3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-3-fluoro-5-(hydroxymethyl)oxolane-3,4-diol
CID 87735053

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(methoxycarbonyloxymethyl)-4-methyloxolan-3-yl] methyl carbonate?
The IUPAC name of [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(methoxycarbonyloxymethyl)-4-methyloxolan-3-yl] methyl carbonate (CID 169299220) is [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(methoxycarbonyloxymethyl)-4-methyloxolan-3-yl] methyl carbonate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(methoxycarbonyloxymethyl)-4-methyloxolan-3-yl] methyl carbonate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(methoxycarbonyloxymethyl)-4-methyloxolan-3-yl] methyl carbonate is COC(=O)OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(N)nc32)[C@](C)(F)[C@@H]1OC(=O)OC.
What is the InChIKey of [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(methoxycarbonyloxymethyl)-4-methyloxolan-3-yl] methyl carbonate?
The InChIKey is IVONXUVIFZNNLJ-NZDZXGCSSA-N. The full InChI is InChI=1S/C15H17ClFN5O7/c1-15(17)8(29-14(24)26-3)6(4-27-13(23)25-2)28-11(15)22-5-19-7-9(16)20-12(18)21-10(7)22/h5-6,8,11H,4H2,1-3H3,(H2,18,20,21)/t6-,8-,11-,15-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(methoxycarbonyloxymethyl)-4-methyloxolan-3-yl] methyl carbonate?
[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(methoxycarbonyloxymethyl)-4-methyloxolan-3-yl] methyl carbonate has a molecular weight of 433.78 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(methoxycarbonyloxymethyl)-4-methyloxolan-3-yl] methyl carbonate is sourced from PubChem (CID 169299220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).