(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-[[2,4,4,6,6-pentakis[4-[2-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]ethynyl]phenoxy]oxane-3,4,5-triol

C120H114N3O42P3 — CID 25149744

IUPAC(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-[[2,4,4,6,6-pentakis[4-[2-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]ethynyl]phenoxy]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](Oc2ccc(C#Cc3ccc(OP4(Oc5ccc(C#Cc6ccc(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)cc6)cc5)=NP(Oc5ccc(C#Cc6ccc(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)cc6)cc5)(Oc5ccc(C#Cc6ccc(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)cc6)cc5)=NP(Oc5ccc(C#Cc6ccc(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)cc6)cc5)(Oc5ccc(C#Cc6ccc(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)cc6)cc5)=N4)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C120H114N3O42P3/c124-61-91-97(130)103(136)109(142)115(154-91)148-79-37-13-67(14-38-79)1-7-73-25-49-85(50-26-73)160-166(161-86-51-27-74(28-52-86)8-2-68-15-39-80(40-16-68)149-116-110(143)104(137)98(131)92(62-125)155-116)121-167(162-87-53-29-75(30-54-87)9-3-69-17-41-81(42-18-69)150-117-111(144)105(138)99(132)93(63-126)156-117,163-88-55-31-76(32-56-88)10-4-70-19-43-82(44-20-70)151-118-112(145)106(139)100(133)94(64-127)157-118)123-168(122-166,164-89-57-33-77(34-58-89)11-5-71-21-45-83(46-22-71)152-119-113(146)107(140)101(134)95(65-128)158-119)165-90-59-35-78(36-60-90)12-6-72-23-47-84(48-24-72)153-120-114(147)108(141)102(135)96(66-129)159-120/h13-60,91-120,124-147H,61-66H2/t91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+/m1/s1
InChIKeyIYMJBMQPMPBUPK-DEQGCQDKSA-N
MW2363.13 g/mol
LogP3.78
Rot. Bonds30

About (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-[[2,4,4,6,6-pentakis[4-[2-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]ethynyl]phenoxy]oxane-3,4,5-triol

(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-[[2,4,4,6,6-pentakis[4-[2-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]ethynyl]phenoxy]oxane-3,4,5-triol (PubChem CID 25149744) has the molecular formula C120H114N3O42P3 and a molecular weight of 2363.13 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-[[2,4,4,6,6-pentakis[4-[2-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]ethynyl]phenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-[[2,4,4,6,6-pentakis[4-[2-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]ethynyl]phenoxy]oxane-3,4,5-triol
PubChem CID25149744
Molecular FormulaC120H114N3O42P3
Molecular Weight2363.13 g/mol
Exact Mass2361.61
IUPAC Name(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-[[2,4,4,6,6-pentakis[4-[2-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]ethynyl]phenoxy]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](Oc2ccc(C#Cc3ccc(OP4(Oc5ccc(C#Cc6ccc(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)cc6)cc5)=NP(Oc5ccc(C#Cc6ccc(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)cc6)cc5)(Oc5ccc(C#Cc6ccc(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)cc6)cc5)=NP(Oc5ccc(C#Cc6ccc(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)cc6)cc5)(Oc5ccc(C#Cc6ccc(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)cc6)cc5)=N4)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C120H114N3O42P3/c124-61-91-97(130)103(136)109(142)115(154-91)148-79-37-13-67(14-38-79)1-7-73-25-49-85(50-26-73)160-166(161-86-51-27-74(28-52-86)8-2-68-15-39-80(40-16-68)149-116-110(143)104(137)98(131)92(62-125)155-116)121-167(162-87-53-29-75(30-54-87)9-3-69-17-41-81(42-18-69)150-117-111(144)105(138)99(132)93(63-126)156-117,163-88-55-31-76(32-56-88)10-4-70-19-43-82(44-20-70)151-118-112(145)106(139)100(133)94(64-127)157-118)123-168(122-166,164-89-57-33-77(34-58-89)11-5-71-21-45-83(46-22-71)152-119-113(146)107(140)101(134)95(65-128)158-119)165-90-59-35-78(36-60-90)12-6-72-23-47-84(48-24-72)153-120-114(147)108(141)102(135)96(66-129)159-120/h13-60,91-120,124-147H,61-66H2/t91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+/m1/s1
InChIKeyIYMJBMQPMPBUPK-DEQGCQDKSA-N
XLogP3.78
TPSA688.74 Ų
H-Bond Donors24
H-Bond Acceptors45
Rotatable Bonds30
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002363.13
LogP ≤ 53.78
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-[[2,4,4,6,6-pentakis[4-[2-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]ethynyl]phenoxy]oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-(4-ethynylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101403350
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(3R,4S,5S,6R)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90014619
(2S,4S,5S)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182083
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364
(2R,3S,4S)-2-(hydroxymethyl)-5-phenoxyoxolane-3,4-diol
CID 70003357
(2S,3S,4S,5R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66509217
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol
CID 54360485
(2S,3R,4R,5S,6R)-2-(4-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078194
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-[[2,4,4,6,6-pentakis[4-[2-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]ethynyl]phenoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-[[2,4,4,6,6-pentakis[4-[2-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]ethynyl]phenoxy]oxane-3,4,5-triol (CID 25149744) is (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-[[2,4,4,6,6-pentakis[4-[2-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]ethynyl]phenoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-[[2,4,4,6,6-pentakis[4-[2-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]ethynyl]phenoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-[[2,4,4,6,6-pentakis[4-[2-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]ethynyl]phenoxy]oxane-3,4,5-triol is OC[C@H]1O[C@H](Oc2ccc(C#Cc3ccc(OP4(Oc5ccc(C#Cc6ccc(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)cc6)cc5)=NP(Oc5ccc(C#Cc6ccc(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)cc6)cc5)(Oc5ccc(C#Cc6ccc(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)cc6)cc5)=NP(Oc5ccc(C#Cc6ccc(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)cc6)cc5)(Oc5ccc(C#Cc6ccc(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)cc6)cc5)=N4)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-[[2,4,4,6,6-pentakis[4-[2-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]ethynyl]phenoxy]oxane-3,4,5-triol?
The InChIKey is IYMJBMQPMPBUPK-DEQGCQDKSA-N. The full InChI is InChI=1S/C120H114N3O42P3/c124-61-91-97(130)103(136)109(142)115(154-91)148-79-37-13-67(14-38-79)1-7-73-25-49-85(50-26-73)160-166(161-86-51-27-74(28-52-86)8-2-68-15-39-80(40-16-68)149-116-110(143)104(137)98(131)92(62-125)155-116)121-167(162-87-53-29-75(30-54-87)9-3-69-17-41-81(42-18-69)150-117-111(144)105(138)99(132)93(63-126)156-117,163-88-55-31-76(32-56-88)10-4-70-19-43-82(44-20-70)151-118-112(145)106(139)100(133)94(64-127)157-118)123-168(122-166,164-89-57-33-77(34-58-89)11-5-71-21-45-83(46-22-71)152-119-113(146)107(140)101(134)95(65-128)158-119)165-90-59-35-78(36-60-90)12-6-72-23-47-84(48-24-72)153-120-114(147)108(141)102(135)96(66-129)159-120/h13-60,91-120,124-147H,61-66H2/t91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-[[2,4,4,6,6-pentakis[4-[2-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]ethynyl]phenoxy]oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-[[2,4,4,6,6-pentakis[4-[2-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]ethynyl]phenoxy]oxane-3,4,5-triol has a molecular weight of 2363.13 g/mol, XLogP of 3.78, 30 rotatable bonds, 24 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-[[2,4,4,6,6-pentakis[4-[2-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]ethynyl]phenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 25149744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).