[4-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxycarbonyloxymethyl]phenyl] icosanoate

C40H56FN5O7 — CID 156644135

IUPAC[4-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxycarbonyloxymethyl]phenyl] icosanoate
SMILESC#C[C@]1(COC(=O)OCc2ccc(OC(=O)CCCCCCCCCCCCCCCCCCC)cc2)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C40H56FN5O7/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(48)52-31-24-22-30(23-25-31)27-50-39(49)51-28-40(4-2)32(47)26-33(53-40)46-29-43-35-36(42)44-38(41)45-37(35)46/h2,22-25,29,32-33,47H,3,5-21,26-28H2,1H3,(H2,42,44,45)/t32-,33+,40+/m0/s1
InChIKeyDLYVUKFGLZASPO-NRBUYIKLSA-N
MW737.91 g/mol
LogP8.50
Rot. Bonds24

About [4-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxycarbonyloxymethyl]phenyl] icosanoate

[4-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxycarbonyloxymethyl]phenyl] icosanoate (PubChem CID 156644135) has the molecular formula C40H56FN5O7 and a molecular weight of 737.91 g/mol. Its IUPAC name is [4-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxycarbonyloxymethyl]phenyl] icosanoate.

Molecular Properties

Compound Name[4-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxycarbonyloxymethyl]phenyl] icosanoate
PubChem CID156644135
Molecular FormulaC40H56FN5O7
Molecular Weight737.91 g/mol
Exact Mass737.42
IUPAC Name[4-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxycarbonyloxymethyl]phenyl] icosanoate
SMILESC#C[C@]1(COC(=O)OCc2ccc(OC(=O)CCCCCCCCCCCCCCCCCCC)cc2)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C40H56FN5O7/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(48)52-31-24-22-30(23-25-31)27-50-39(49)51-28-40(4-2)32(47)26-33(53-40)46-29-43-35-36(42)44-38(41)45-37(35)46/h2,22-25,29,32-33,47H,3,5-21,26-28H2,1H3,(H2,42,44,45)/t32-,33+,40+/m0/s1
InChIKeyDLYVUKFGLZASPO-NRBUYIKLSA-N
XLogP8.50
TPSA160.91 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.91
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxycarbonyloxymethyl]phenyl] icosanoate?
The IUPAC name of [4-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxycarbonyloxymethyl]phenyl] icosanoate (CID 156644135) is [4-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxycarbonyloxymethyl]phenyl] icosanoate.
What is the SMILES notation for [4-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxycarbonyloxymethyl]phenyl] icosanoate?
The canonical SMILES for [4-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxycarbonyloxymethyl]phenyl] icosanoate is C#C[C@]1(COC(=O)OCc2ccc(OC(=O)CCCCCCCCCCCCCCCCCCC)cc2)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O.
What is the InChIKey of [4-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxycarbonyloxymethyl]phenyl] icosanoate?
The InChIKey is DLYVUKFGLZASPO-NRBUYIKLSA-N. The full InChI is InChI=1S/C40H56FN5O7/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(48)52-31-24-22-30(23-25-31)27-50-39(49)51-28-40(4-2)32(47)26-33(53-40)46-29-43-35-36(42)44-38(41)45-37(35)46/h2,22-25,29,32-33,47H,3,5-21,26-28H2,1H3,(H2,42,44,45)/t32-,33+,40+/m0/s1.
What are the key properties of [4-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxycarbonyloxymethyl]phenyl] icosanoate?
[4-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxycarbonyloxymethyl]phenyl] icosanoate has a molecular weight of 737.91 g/mol, XLogP of 8.50, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxycarbonyloxymethyl]phenyl] icosanoate is sourced from PubChem (CID 156644135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).