bis[2-(1-adamantyl)-1-[(2R,3S,5R)-2-[2-(1-adamantyl)ethoxycarbonyloxymethyl]-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl]ethyl] carbonate

C75H94F2N10O11 — CID 170693404

IUPACbis[2-(1-adamantyl)-1-[(2R,3S,5R)-2-[2-(1-adamantyl)ethoxycarbonyloxymethyl]-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl]ethyl] carbonate
SMILESC#C[C@]1(COC(=O)OCCC23CC4CC(CC(C4)C2)C3)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@H]1C(CC12CC3CC(CC(C3)C1)C2)OC(=O)OC(CC12CC3CC(CC(C3)C1)C2)[C@@H]1C[C@H](n2cnc3c(N)nc(F)nc32)O[C@]1(C#C)COC(=O)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C75H94F2N10O11/c1-3-74(37-93-67(88)91-7-5-70-23-41-9-42(24-70)11-43(10-41)25-70)53(21-57(97-74)86-39-80-59-61(78)82-65(76)84-63(59)86)55(35-72-29-47-15-48(30-72)17-49(16-47)31-72)95-69(90)96-56(36-73-32-50-18-51(33-73)20-52(19-50)34-73)54-22-58(87-40-81-60-62(79)83-66(77)85-64(60)87)98-75(54,4-2)38-94-68(89)92-8-6-71-26-44-12-45(27-71)14-46(13-44)28-71/h1-2,39-58H,5-38H2,(H2,78,82,84)(H2,79,83,85)/t41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53-,54-,55?,56?,57+,58+,70?,71?,72?,73?,74+,75+/m0/s1
InChIKeyTWAPZCCSWVORGY-WGQRSFLRSA-N
MW1349.63 g/mol
LogP13.55
Rot. Bonds20

About bis[2-(1-adamantyl)-1-[(2R,3S,5R)-2-[2-(1-adamantyl)ethoxycarbonyloxymethyl]-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl]ethyl] carbonate

bis[2-(1-adamantyl)-1-[(2R,3S,5R)-2-[2-(1-adamantyl)ethoxycarbonyloxymethyl]-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl]ethyl] carbonate (PubChem CID 170693404) has the molecular formula C75H94F2N10O11 and a molecular weight of 1349.63 g/mol. Its IUPAC name is bis[2-(1-adamantyl)-1-[(2R,3S,5R)-2-[2-(1-adamantyl)ethoxycarbonyloxymethyl]-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl]ethyl] carbonate.

Molecular Properties

Compound Namebis[2-(1-adamantyl)-1-[(2R,3S,5R)-2-[2-(1-adamantyl)ethoxycarbonyloxymethyl]-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl]ethyl] carbonate
PubChem CID170693404
Molecular FormulaC75H94F2N10O11
Molecular Weight1349.63 g/mol
Exact Mass1348.71
IUPAC Namebis[2-(1-adamantyl)-1-[(2R,3S,5R)-2-[2-(1-adamantyl)ethoxycarbonyloxymethyl]-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl]ethyl] carbonate
SMILESC#C[C@]1(COC(=O)OCCC23CC4CC(CC(C4)C2)C3)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@H]1C(CC12CC3CC(CC(C3)C1)C2)OC(=O)OC(CC12CC3CC(CC(C3)C1)C2)[C@@H]1C[C@H](n2cnc3c(N)nc(F)nc32)O[C@]1(C#C)COC(=O)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C75H94F2N10O11/c1-3-74(37-93-67(88)91-7-5-70-23-41-9-42(24-70)11-43(10-41)25-70)53(21-57(97-74)86-39-80-59-61(78)82-65(76)84-63(59)86)55(35-72-29-47-15-48(30-72)17-49(16-47)31-72)95-69(90)96-56(36-73-32-50-18-51(33-73)20-52(19-50)34-73)54-22-58(87-40-81-60-62(79)83-66(77)85-64(60)87)98-75(54,4-2)38-94-68(89)92-8-6-71-26-44-12-45(27-71)14-46(13-44)28-71/h1-2,39-58H,5-38H2,(H2,78,82,84)(H2,79,83,85)/t41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53-,54-,55?,56?,57+,58+,70?,71?,72?,73?,74+,75+/m0/s1
InChIKeyTWAPZCCSWVORGY-WGQRSFLRSA-N
XLogP13.55
TPSA264.29 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001349.63
LogP ≤ 513.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze bis[2-(1-adamantyl)-1-[(2R,3S,5R)-2-[2-(1-adamantyl)ethoxycarbonyloxymethyl]-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl]ethyl] carbonate with MolForge

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Related Compounds

[(2R,3S,5R)-3-[2-(1-adamantyl)ethoxycarbonyloxy]-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 2-(1-adamantyl)ethyl carbonate
CID 164828753
[(2R,3S,5R)-2-(1-adamantylmethoxycarbonyloxymethyl)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl] 2-methylpropanoate
CID 164828744
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl hydrogen carbonate
CID 169224679
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-aminoacetate
CID 155685089
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate
CID 139480609
[(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
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(1-bicyclo[2.2.2]octanyloxycarbonyloxy)-2-ethynyloxolan-2-yl]methyl 1-bicyclo[2.2.2]octanyl carbonate
CID 166026746
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 tridecanoate
CID 139480205
[[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 91126731
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(3,3-diethylhex-5-enoxycarbonyloxymethyl)-2-ethynyloxolan-3-yl] 2-methylpropanoate
CID 167223683
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

Frequently Asked Questions

What is the IUPAC name of bis[2-(1-adamantyl)-1-[(2R,3S,5R)-2-[2-(1-adamantyl)ethoxycarbonyloxymethyl]-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl]ethyl] carbonate?
The IUPAC name of bis[2-(1-adamantyl)-1-[(2R,3S,5R)-2-[2-(1-adamantyl)ethoxycarbonyloxymethyl]-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl]ethyl] carbonate (CID 170693404) is bis[2-(1-adamantyl)-1-[(2R,3S,5R)-2-[2-(1-adamantyl)ethoxycarbonyloxymethyl]-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl]ethyl] carbonate.
What is the SMILES notation for bis[2-(1-adamantyl)-1-[(2R,3S,5R)-2-[2-(1-adamantyl)ethoxycarbonyloxymethyl]-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl]ethyl] carbonate?
The canonical SMILES for bis[2-(1-adamantyl)-1-[(2R,3S,5R)-2-[2-(1-adamantyl)ethoxycarbonyloxymethyl]-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl]ethyl] carbonate is C#C[C@]1(COC(=O)OCCC23CC4CC(CC(C4)C2)C3)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@H]1C(CC12CC3CC(CC(C3)C1)C2)OC(=O)OC(CC12CC3CC(CC(C3)C1)C2)[C@@H]1C[C@H](n2cnc3c(N)nc(F)nc32)O[C@]1(C#C)COC(=O)OCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of bis[2-(1-adamantyl)-1-[(2R,3S,5R)-2-[2-(1-adamantyl)ethoxycarbonyloxymethyl]-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl]ethyl] carbonate?
The InChIKey is TWAPZCCSWVORGY-WGQRSFLRSA-N. The full InChI is InChI=1S/C75H94F2N10O11/c1-3-74(37-93-67(88)91-7-5-70-23-41-9-42(24-70)11-43(10-41)25-70)53(21-57(97-74)86-39-80-59-61(78)82-65(76)84-63(59)86)55(35-72-29-47-15-48(30-72)17-49(16-47)31-72)95-69(90)96-56(36-73-32-50-18-51(33-73)20-52(19-50)34-73)54-22-58(87-40-81-60-62(79)83-66(77)85-64(60)87)98-75(54,4-2)38-94-68(89)92-8-6-71-26-44-12-45(27-71)14-46(13-44)28-71/h1-2,39-58H,5-38H2,(H2,78,82,84)(H2,79,83,85)/t41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53-,54-,55?,56?,57+,58+,70?,71?,72?,73?,74+,75+/m0/s1.
What are the key properties of bis[2-(1-adamantyl)-1-[(2R,3S,5R)-2-[2-(1-adamantyl)ethoxycarbonyloxymethyl]-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl]ethyl] carbonate?
bis[2-(1-adamantyl)-1-[(2R,3S,5R)-2-[2-(1-adamantyl)ethoxycarbonyloxymethyl]-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl]ethyl] carbonate has a molecular weight of 1349.63 g/mol, XLogP of 13.55, 20 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(1-adamantyl)-1-[(2R,3S,5R)-2-[2-(1-adamantyl)ethoxycarbonyloxymethyl]-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-3-yl]ethyl] carbonate is sourced from PubChem (CID 170693404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).