[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-5-methyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate

C21H26FN5O5 — CID 155685106

IUPAC[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-5-methyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate
SMILESC#C[C@]1(COC(=O)CCCC)O[C@@](C)(n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)CC
InChIInChI=1S/C21H26FN5O5/c1-5-8-9-15(29)30-11-21(7-3)13(31-14(28)6-2)10-20(4,32-21)27-12-24-16-17(23)25-19(22)26-18(16)27/h3,12-13H,5-6,8-11H2,1-2,4H3,(H2,23,25,26)/t13-,20+,21+/m0/s1
InChIKeyBKUDMIPJRLTXJC-JDORSLCVSA-N
MW447.47 g/mol
LogP2.07
Rot. Bonds8

About [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-5-methyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-5-methyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate (PubChem CID 155685106) has the molecular formula C21H26FN5O5 and a molecular weight of 447.47 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-5-methyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-5-methyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate
PubChem CID155685106
Molecular FormulaC21H26FN5O5
Molecular Weight447.47 g/mol
Exact Mass447.19
IUPAC Name[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-5-methyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate
SMILESC#C[C@]1(COC(=O)CCCC)O[C@@](C)(n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)CC
InChIInChI=1S/C21H26FN5O5/c1-5-8-9-15(29)30-11-21(7-3)13(31-14(28)6-2)10-20(4,32-21)27-12-24-16-17(23)25-19(22)26-18(16)27/h3,12-13H,5-6,8-11H2,1-2,4H3,(H2,23,25,26)/t13-,20+,21+/m0/s1
InChIKeyBKUDMIPJRLTXJC-JDORSLCVSA-N
XLogP2.07
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate
CID 155685084
[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)-3-decanoyloxy-2-ethynyloxolan-2-yl]methyl decanoate
CID 155685157
[(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
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tridecanoate
CID 139480205
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
[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl octanoate
CID 162390748
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(4-butylcyclohexanecarbonyl)oxy-2-ethynyloxolan-2-yl]methyl 4-butylcyclohexane-1-carboxylate
CID 156861149
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)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl propanoate
CID 155685251
[(2R,3S)-4-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate
CID 166754173

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-5-methyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate?
The IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-5-methyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate (CID 155685106) is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-5-methyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate.
What is the SMILES notation for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-5-methyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate?
The canonical SMILES for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-5-methyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate is C#C[C@]1(COC(=O)CCCC)O[C@@](C)(n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)CC.
What is the InChIKey of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-5-methyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate?
The InChIKey is BKUDMIPJRLTXJC-JDORSLCVSA-N. The full InChI is InChI=1S/C21H26FN5O5/c1-5-8-9-15(29)30-11-21(7-3)13(31-14(28)6-2)10-20(4,32-21)27-12-24-16-17(23)25-19(22)26-18(16)27/h3,12-13H,5-6,8-11H2,1-2,4H3,(H2,23,25,26)/t13-,20+,21+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-5-methyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate?
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-5-methyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate has a molecular weight of 447.47 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-5-methyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate is sourced from PubChem (CID 155685106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).