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

C20H24FN5O5 — CID 155685084

IUPAC[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate
SMILESC#CC1(COC(=O)CCCC)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)CC
InChIInChI=1S/C20H24FN5O5/c1-4-7-8-15(28)29-10-20(6-3)12(30-14(27)5-2)9-13(31-20)26-11-23-16-17(22)24-19(21)25-18(16)26/h3,11-13H,4-5,7-10H2,1-2H3,(H2,22,24,25)/t12-,13+,20?/m0/s1
InChIKeyNIMVRTRIRUPBGX-OVNXLKRTSA-N
MW433.44 g/mol
LogP1.89
Rot. Bonds8

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

[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate (PubChem CID 155685084) has the molecular formula C20H24FN5O5 and a molecular weight of 433.44 g/mol. Its IUPAC name is [(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate.

Molecular Properties

Compound Name[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate
PubChem CID155685084
Molecular FormulaC20H24FN5O5
Molecular Weight433.44 g/mol
Exact Mass433.18
IUPAC Name[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate
SMILESC#CC1(COC(=O)CCCC)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)CC
InChIInChI=1S/C20H24FN5O5/c1-4-7-8-15(28)29-10-20(6-3)12(30-14(27)5-2)9-13(31-20)26-11-23-16-17(22)24-19(21)25-18(16)26/h3,11-13H,4-5,7-10H2,1-2H3,(H2,22,24,25)/t12-,13+,20?/m0/s1
InChIKeyNIMVRTRIRUPBGX-OVNXLKRTSA-N
XLogP1.89
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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 tridecanoate
CID 139480205
[(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
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
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-5-methyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate
CID 155685106
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-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-yl] 2-(heptanoylamino)acetate
CID 155779400
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-aminoacetate
CID 155685089
[(2R,3S,5R)-2-(1-adamantylmethoxycarbonyloxymethyl)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl] 2-methylpropanoate
CID 164828744

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate?
The IUPAC name of [(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate (CID 155685084) is [(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate.
What is the SMILES notation for [(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate?
The canonical SMILES for [(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate is C#CC1(COC(=O)CCCC)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)CC.
What is the InChIKey of [(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate?
The InChIKey is NIMVRTRIRUPBGX-OVNXLKRTSA-N. The full InChI is InChI=1S/C20H24FN5O5/c1-4-7-8-15(28)29-10-20(6-3)12(30-14(27)5-2)9-13(31-20)26-11-23-16-17(22)24-19(21)25-18(16)26/h3,11-13H,4-5,7-10H2,1-2H3,(H2,22,24,25)/t12-,13+,20?/m0/s1.
What are the key properties of [(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate?
[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate has a molecular weight of 433.44 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate is sourced from PubChem (CID 155685084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).