tert-butyl 6-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxycarbonyloxy]hexanoate

C22H32FN5O7 — CID 167223844

IUPACtert-butyl 6-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxycarbonyloxy]hexanoate
SMILESCC(C)(C)OC(=O)CCCCCOC(=O)OC[C@@]1(C)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C22H32FN5O7/c1-21(2,3)35-15(30)8-6-5-7-9-32-20(31)33-11-22(4)13(29)10-14(34-22)28-12-25-16-17(24)26-19(23)27-18(16)28/h12-14,29H,5-11H2,1-4H3,(H2,24,26,27)/t13-,14+,22+/m0/s1
InChIKeyPZELEGRDZHRYKR-DJEJFTSGSA-N
MW497.52 g/mol
LogP2.64
Rot. Bonds9

About tert-butyl 6-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxycarbonyloxy]hexanoate

tert-butyl 6-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxycarbonyloxy]hexanoate (PubChem CID 167223844) has the molecular formula C22H32FN5O7 and a molecular weight of 497.52 g/mol. Its IUPAC name is tert-butyl 6-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxycarbonyloxy]hexanoate.

Molecular Properties

Compound Nametert-butyl 6-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxycarbonyloxy]hexanoate
PubChem CID167223844
Molecular FormulaC22H32FN5O7
Molecular Weight497.52 g/mol
Exact Mass497.23
IUPAC Nametert-butyl 6-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxycarbonyloxy]hexanoate
SMILESCC(C)(C)OC(=O)CCCCCOC(=O)OC[C@@]1(C)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C22H32FN5O7/c1-21(2,3)35-15(30)8-6-5-7-9-32-20(31)33-11-22(4)13(29)10-14(34-22)28-12-25-16-17(24)26-19(23)27-18(16)28/h12-14,29H,5-11H2,1-4H3,(H2,24,26,27)/t13-,14+,22+/m0/s1
InChIKeyPZELEGRDZHRYKR-DJEJFTSGSA-N
XLogP2.64
TPSA160.91 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl 2-(1-adamantyl)acetate
CID 167223836
(2R,3S)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 137434563
5-O-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl] 1-O-tetradecyl pentanedioate
CID 155685175
14-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy]-14-oxotetradecanoic acid
CID 155685225
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 3,3-diethylhex-5-enyl carbonate
CID 167223673
[5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate
CID 175210364
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hexadecanoyloxyoxolan-2-yl]methyl hexadecanoate
CID 155685198
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-decanoyloxy-2-ethynyloxolan-2-yl]methyl decanoate
CID 155685157
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate
CID 155685116
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl hydrogen carbonate
CID 169224679
5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethynyloxolan-3-ol
CID 175847381
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-[2-(hexadecanoyloxymethyl)benzoyl]oxy-2-methyloxolan-2-yl]methyl 2-(hexadecanoyloxymethyl)benzoate;ethane;methane
CID 156861225

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxycarbonyloxy]hexanoate?
The IUPAC name of tert-butyl 6-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxycarbonyloxy]hexanoate (CID 167223844) is tert-butyl 6-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxycarbonyloxy]hexanoate.
What is the SMILES notation for tert-butyl 6-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxycarbonyloxy]hexanoate?
The canonical SMILES for tert-butyl 6-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxycarbonyloxy]hexanoate is CC(C)(C)OC(=O)CCCCCOC(=O)OC[C@@]1(C)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O.
What is the InChIKey of tert-butyl 6-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxycarbonyloxy]hexanoate?
The InChIKey is PZELEGRDZHRYKR-DJEJFTSGSA-N. The full InChI is InChI=1S/C22H32FN5O7/c1-21(2,3)35-15(30)8-6-5-7-9-32-20(31)33-11-22(4)13(29)10-14(34-22)28-12-25-16-17(24)26-19(23)27-18(16)28/h12-14,29H,5-11H2,1-4H3,(H2,24,26,27)/t13-,14+,22+/m0/s1.
What are the key properties of tert-butyl 6-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxycarbonyloxy]hexanoate?
tert-butyl 6-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxycarbonyloxy]hexanoate has a molecular weight of 497.52 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxycarbonyloxy]hexanoate is sourced from PubChem (CID 167223844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).