bis[1-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[[4-(4-methoxyphenyl)phenyl]-phenylmethyl]amino]purin-9-yl]-3-[[4-(4-methoxyphenyl)phenyl]-phenylmethoxy]oxolan-2-yl]methoxy]undecyl] carbonate

C127H130F2N10O13 — CID 162768646

IUPACbis[1-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[[4-(4-methoxyphenyl)phenyl]-phenylmethyl]amino]purin-9-yl]-3-[[4-(4-methoxyphenyl)phenyl]-phenylmethoxy]oxolan-2-yl]methoxy]undecyl] carbonate
SMILESC#C[C@]1(COC(CCCCCCCCCC)OC(=O)OC(CCCCCCCCCC)OC[C@@]2(C#C)O[C@@H](n3cnc4c(NC(c5ccccc5)c5ccc(-c6ccc(OC)cc6)cc5)nc(F)nc43)C[C@@H]2OC(c2ccccc2)c2ccc(-c3ccc(OC)cc3)cc2)O[C@@H](n2cnc3c(NC(c4ccccc4)c4ccc(-c5ccc(OC)cc5)cc4)nc(F)nc32)C[C@@H]1OC(c1ccccc1)c1ccc(-c2ccc(OC)cc2)cc1
InChIInChI=1S/C127H130F2N10O13/c1-9-13-15-17-19-21-23-37-47-111(145-83-126(11-3)107(147-117(99-43-33-27-34-44-99)101-61-53-89(54-62-101)93-69-77-105(143-7)78-70-93)81-109(151-126)138-85-130-115-119(134-123(128)136-121(115)138)132-113(95-39-29-25-30-40-95)97-57-49-87(50-58-97)91-65-73-103(141-5)74-66-91)149-125(140)150-112(48-38-24-22-20-18-16-14-10-2)146-84-127(12-4)108(148-118(100-45-35-28-36-46-100)102-63-55-90(56-64-102)94-71-79-106(144-8)80-72-94)82-110(152-127)139-86-131-116-120(135-124(129)137-122(116)139)133-114(96-41-31-26-32-42-96)98-59-51-88(52-60-98)92-67-75-104(142-6)76-68-92/h3-4,25-36,39-46,49-80,85-86,107-114,117-118H,9-10,13-24,37-38,47-48,81-84H2,1-2,5-8H3,(H,132,134,136)(H,133,135,137)/t107-,108-,109+,110+,111?,112?,113?,114?,117?,118?,126+,127+/m0/s1
InChIKeyCITQHJVNUSANHY-ZICAEYELSA-N
MW2042.49 g/mol
LogP28.88
Rot. Bonds52

About bis[1-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[[4-(4-methoxyphenyl)phenyl]-phenylmethyl]amino]purin-9-yl]-3-[[4-(4-methoxyphenyl)phenyl]-phenylmethoxy]oxolan-2-yl]methoxy]undecyl] carbonate

bis[1-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[[4-(4-methoxyphenyl)phenyl]-phenylmethyl]amino]purin-9-yl]-3-[[4-(4-methoxyphenyl)phenyl]-phenylmethoxy]oxolan-2-yl]methoxy]undecyl] carbonate (PubChem CID 162768646) has the molecular formula C127H130F2N10O13 and a molecular weight of 2042.49 g/mol. Its IUPAC name is bis[1-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[[4-(4-methoxyphenyl)phenyl]-phenylmethyl]amino]purin-9-yl]-3-[[4-(4-methoxyphenyl)phenyl]-phenylmethoxy]oxolan-2-yl]methoxy]undecyl] carbonate.

Molecular Properties

Compound Namebis[1-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[[4-(4-methoxyphenyl)phenyl]-phenylmethyl]amino]purin-9-yl]-3-[[4-(4-methoxyphenyl)phenyl]-phenylmethoxy]oxolan-2-yl]methoxy]undecyl] carbonate
PubChem CID162768646
Molecular FormulaC127H130F2N10O13
Molecular Weight2042.49 g/mol
Exact Mass2040.98
IUPAC Namebis[1-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[[4-(4-methoxyphenyl)phenyl]-phenylmethyl]amino]purin-9-yl]-3-[[4-(4-methoxyphenyl)phenyl]-phenylmethoxy]oxolan-2-yl]methoxy]undecyl] carbonate
SMILESC#C[C@]1(COC(CCCCCCCCCC)OC(=O)OC(CCCCCCCCCC)OC[C@@]2(C#C)O[C@@H](n3cnc4c(NC(c5ccccc5)c5ccc(-c6ccc(OC)cc6)cc5)nc(F)nc43)C[C@@H]2OC(c2ccccc2)c2ccc(-c3ccc(OC)cc3)cc2)O[C@@H](n2cnc3c(NC(c4ccccc4)c4ccc(-c5ccc(OC)cc5)cc4)nc(F)nc32)C[C@@H]1OC(c1ccccc1)c1ccc(-c2ccc(OC)cc2)cc1
InChIInChI=1S/C127H130F2N10O13/c1-9-13-15-17-19-21-23-37-47-111(145-83-126(11-3)107(147-117(99-43-33-27-34-44-99)101-61-53-89(54-62-101)93-69-77-105(143-7)78-70-93)81-109(151-126)138-85-130-115-119(134-123(128)136-121(115)138)132-113(95-39-29-25-30-40-95)97-57-49-87(50-58-97)91-65-73-103(141-5)74-66-91)149-125(140)150-112(48-38-24-22-20-18-16-14-10-2)146-84-127(12-4)108(148-118(100-45-35-28-36-46-100)102-63-55-90(56-64-102)94-71-79-106(144-8)80-72-94)82-110(152-127)139-86-131-116-120(135-124(129)137-122(116)139)133-114(96-41-31-26-32-42-96)98-59-51-88(52-60-98)92-67-75-104(142-6)76-68-92/h3-4,25-36,39-46,49-80,85-86,107-114,117-118H,9-10,13-24,37-38,47-48,81-84H2,1-2,5-8H3,(H,132,134,136)(H,133,135,137)/t107-,108-,109+,110+,111?,112?,113?,114?,117?,118?,126+,127+/m0/s1
InChIKeyCITQHJVNUSANHY-ZICAEYELSA-N
XLogP28.88
TPSA239.09 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds52
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002042.49
LogP ≤ 528.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze bis[1-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[[4-(4-methoxyphenyl)phenyl]-phenylmethyl]amino]purin-9-yl]-3-[[4-(4-methoxyphenyl)phenyl]-phenylmethoxy]oxolan-2-yl]methoxy]undecyl] carbonate with MolForge

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Related Compounds

Adenosine, 2',3'-dideoxy-N-((4-methoxyphenyl)diphenylmethyl)-5'-O-((4-methoxyphenyl)diphenylmethyl)-2'-(1-piperidinyl)-
CID 451818
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl]oxy-phenoxymethanethione
CID 401670
Adenosine, 2',3'-dideoxy-N-((4-methoxyphenyl)diphenylmethyl)-5'-O-((4-methoxyphenyl)diphenylmethyl)-2'-(4-morpholinyl)-
CID 451478
Adenosine, 2',3'-dideoxy-N-((4-methoxyphenyl)diphenylmethyl)-5'-O-((4-methoxyphenyl)diphenylmethyl)-2'-(1-pyrrolidinyl)-
CID 451815
3'-Pyrrolidino-5',N6-bis(4-methoxytrityl)-3'-deoxyadenosine
CID 452742
9H-Purin-6-amine, 9-(2-deoxy-5-O-((4-methoxyphenyl)diphenylmethyl)-2-(1-pyrrolidinyl)-beta-D-xylofuranosyl)-N-((4-methoxyphenyl)diphenylmethyl)-
CID 452754
9H-Purin-6-amine, 9-(2-deoxy-5-O-((4-methoxyphenyl)diphenylmethyl)-2-(1-piperidinyl)-beta-D-xylofuranosyl)-N-((4-methoxyphenyl)diphenylmethyl)-
CID 452755
9H-Purin-6-amine, 9-(2-deoxy-5-O-((4-methoxyphenyl)diphenylmethyl)-2-(4-morpholinyl)-beta-D-xylofuranosyl)-N-((4-methoxyphenyl)diphenylmethyl)-
CID 452756
5'-O-(4,4'-dimethoxytrityl)-n6-benzyl-2'-deoxyadenosine
CID 101686283
(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
CID 25030141
N-[9-[(2R,4S,5R)-4-[[(1S,3R,3aS)-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-2-yl]purin-6-yl]acetamide
CID 58361538
5'-o-(t-Butyldimethylsilyl)-2'-deoxy-3'-o,n6-bis(4,4'-dimethoxytrityl)-2'-fluoroadenosine
CID 59504081

Frequently Asked Questions

What is the IUPAC name of bis[1-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[[4-(4-methoxyphenyl)phenyl]-phenylmethyl]amino]purin-9-yl]-3-[[4-(4-methoxyphenyl)phenyl]-phenylmethoxy]oxolan-2-yl]methoxy]undecyl] carbonate?
The IUPAC name of bis[1-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[[4-(4-methoxyphenyl)phenyl]-phenylmethyl]amino]purin-9-yl]-3-[[4-(4-methoxyphenyl)phenyl]-phenylmethoxy]oxolan-2-yl]methoxy]undecyl] carbonate (CID 162768646) is bis[1-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[[4-(4-methoxyphenyl)phenyl]-phenylmethyl]amino]purin-9-yl]-3-[[4-(4-methoxyphenyl)phenyl]-phenylmethoxy]oxolan-2-yl]methoxy]undecyl] carbonate.
What is the SMILES notation for bis[1-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[[4-(4-methoxyphenyl)phenyl]-phenylmethyl]amino]purin-9-yl]-3-[[4-(4-methoxyphenyl)phenyl]-phenylmethoxy]oxolan-2-yl]methoxy]undecyl] carbonate?
The canonical SMILES for bis[1-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[[4-(4-methoxyphenyl)phenyl]-phenylmethyl]amino]purin-9-yl]-3-[[4-(4-methoxyphenyl)phenyl]-phenylmethoxy]oxolan-2-yl]methoxy]undecyl] carbonate is C#C[C@]1(COC(CCCCCCCCCC)OC(=O)OC(CCCCCCCCCC)OC[C@@]2(C#C)O[C@@H](n3cnc4c(NC(c5ccccc5)c5ccc(-c6ccc(OC)cc6)cc5)nc(F)nc43)C[C@@H]2OC(c2ccccc2)c2ccc(-c3ccc(OC)cc3)cc2)O[C@@H](n2cnc3c(NC(c4ccccc4)c4ccc(-c5ccc(OC)cc5)cc4)nc(F)nc32)C[C@@H]1OC(c1ccccc1)c1ccc(-c2ccc(OC)cc2)cc1.
What is the InChIKey of bis[1-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[[4-(4-methoxyphenyl)phenyl]-phenylmethyl]amino]purin-9-yl]-3-[[4-(4-methoxyphenyl)phenyl]-phenylmethoxy]oxolan-2-yl]methoxy]undecyl] carbonate?
The InChIKey is CITQHJVNUSANHY-ZICAEYELSA-N. The full InChI is InChI=1S/C127H130F2N10O13/c1-9-13-15-17-19-21-23-37-47-111(145-83-126(11-3)107(147-117(99-43-33-27-34-44-99)101-61-53-89(54-62-101)93-69-77-105(143-7)78-70-93)81-109(151-126)138-85-130-115-119(134-123(128)136-121(115)138)132-113(95-39-29-25-30-40-95)97-57-49-87(50-58-97)91-65-73-103(141-5)74-66-91)149-125(140)150-112(48-38-24-22-20-18-16-14-10-2)146-84-127(12-4)108(148-118(100-45-35-28-36-46-100)102-63-55-90(56-64-102)94-71-79-106(144-8)80-72-94)82-110(152-127)139-86-131-116-120(135-124(129)137-122(116)139)133-114(96-41-31-26-32-42-96)98-59-51-88(52-60-98)92-67-75-104(142-6)76-68-92/h3-4,25-36,39-46,49-80,85-86,107-114,117-118H,9-10,13-24,37-38,47-48,81-84H2,1-2,5-8H3,(H,132,134,136)(H,133,135,137)/t107-,108-,109+,110+,111?,112?,113?,114?,117?,118?,126+,127+/m0/s1.
What are the key properties of bis[1-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[[4-(4-methoxyphenyl)phenyl]-phenylmethyl]amino]purin-9-yl]-3-[[4-(4-methoxyphenyl)phenyl]-phenylmethoxy]oxolan-2-yl]methoxy]undecyl] carbonate?
bis[1-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[[4-(4-methoxyphenyl)phenyl]-phenylmethyl]amino]purin-9-yl]-3-[[4-(4-methoxyphenyl)phenyl]-phenylmethoxy]oxolan-2-yl]methoxy]undecyl] carbonate has a molecular weight of 2042.49 g/mol, XLogP of 28.88, 52 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[[4-(4-methoxyphenyl)phenyl]-phenylmethyl]amino]purin-9-yl]-3-[[4-(4-methoxyphenyl)phenyl]-phenylmethoxy]oxolan-2-yl]methoxy]undecyl] carbonate is sourced from PubChem (CID 162768646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).