dodecyl [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-methyloxolan-2-yl]methyl carbonate

C33H50FN5O5 — CID 158921400

IUPACdodecyl [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-methyloxolan-2-yl]methyl carbonate
SMILESC#C[C@]1(COC(=O)OCCCCCCCCCCCC)O[C@@H](n2cnc3c(NC(=O)CCCCCC)nc(F)nc32)C[C@@H]1C
InChIInChI=1S/C33H50FN5O5/c1-5-8-10-12-13-14-15-16-17-19-21-42-32(41)43-23-33(7-3)25(4)22-27(44-33)39-24-35-28-29(37-31(34)38-30(28)39)36-26(40)20-18-11-9-6-2/h3,24-25,27H,5-6,8-23H2,1-2,4H3,(H,36,37,38,40)/t25-,27+,33+/m0/s1
InChIKeyDUPZLAFMPJHOLJ-VXBBYSTNSA-N
MW615.79 g/mol
LogP7.88
Rot. Bonds20

About dodecyl [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-methyloxolan-2-yl]methyl carbonate

dodecyl [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-methyloxolan-2-yl]methyl carbonate (PubChem CID 158921400) has the molecular formula C33H50FN5O5 and a molecular weight of 615.79 g/mol. Its IUPAC name is dodecyl [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-methyloxolan-2-yl]methyl carbonate.

Molecular Properties

Compound Namedodecyl [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-methyloxolan-2-yl]methyl carbonate
PubChem CID158921400
Molecular FormulaC33H50FN5O5
Molecular Weight615.79 g/mol
Exact Mass615.38
IUPAC Namedodecyl [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-methyloxolan-2-yl]methyl carbonate
SMILESC#C[C@]1(COC(=O)OCCCCCCCCCCCC)O[C@@H](n2cnc3c(NC(=O)CCCCCC)nc(F)nc32)C[C@@H]1C
InChIInChI=1S/C33H50FN5O5/c1-5-8-10-12-13-14-15-16-17-19-21-42-32(41)43-23-33(7-3)25(4)22-27(44-33)39-24-35-28-29(37-31(34)38-30(28)39)36-26(40)20-18-11-9-6-2/h3,24-25,27H,5-6,8-23H2,1-2,4H3,(H,36,37,38,40)/t25-,27+,33+/m0/s1
InChIKeyDUPZLAFMPJHOLJ-VXBBYSTNSA-N
XLogP7.88
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.79
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl propanoate
CID 155685251
[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl propanoate
CID 155685028
[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-propylpentanoate
CID 168782792
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
N-[2-chloro-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]hexadecanamide
CID 166026698
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tridecanoate
CID 139480205
[(2R,5R)-2-ethynyl-5-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl pentanoate
CID 167276139
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-decanoyloxy-2-ethynyloxolan-2-yl]methyl decanoate
CID 155685157
[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-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate
CID 155685116
[2-[[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate;[2-[[9-[(2R,4S,5R)-5-ethynyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate
CID 167675410

Frequently Asked Questions

What is the IUPAC name of dodecyl [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-methyloxolan-2-yl]methyl carbonate?
The IUPAC name of dodecyl [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-methyloxolan-2-yl]methyl carbonate (CID 158921400) is dodecyl [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-methyloxolan-2-yl]methyl carbonate.
What is the SMILES notation for dodecyl [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-methyloxolan-2-yl]methyl carbonate?
The canonical SMILES for dodecyl [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-methyloxolan-2-yl]methyl carbonate is C#C[C@]1(COC(=O)OCCCCCCCCCCCC)O[C@@H](n2cnc3c(NC(=O)CCCCCC)nc(F)nc32)C[C@@H]1C.
What is the InChIKey of dodecyl [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-methyloxolan-2-yl]methyl carbonate?
The InChIKey is DUPZLAFMPJHOLJ-VXBBYSTNSA-N. The full InChI is InChI=1S/C33H50FN5O5/c1-5-8-10-12-13-14-15-16-17-19-21-42-32(41)43-23-33(7-3)25(4)22-27(44-33)39-24-35-28-29(37-31(34)38-30(28)39)36-26(40)20-18-11-9-6-2/h3,24-25,27H,5-6,8-23H2,1-2,4H3,(H,36,37,38,40)/t25-,27+,33+/m0/s1.
What are the key properties of dodecyl [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-methyloxolan-2-yl]methyl carbonate?
dodecyl [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-methyloxolan-2-yl]methyl carbonate has a molecular weight of 615.79 g/mol, XLogP of 7.88, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-methyloxolan-2-yl]methyl carbonate is sourced from PubChem (CID 158921400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).