[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[3,5-bis(3,7,11,15-tetramethylhexadecoxy)phenyl]methylamino]-4-oxobutanoate

C95H139N6O18P — CID 71811634

IUPAC[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[3,5-bis(3,7,11,15-tetramethylhexadecoxy)phenyl]methylamino]-4-oxobutanoate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(OCCC#N)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(=O)CCC(=O)NCc2cc(OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)cc(OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)c2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C95H139N6O18P/c1-65(2)25-18-27-67(5)29-20-31-69(7)33-22-35-71(9)49-53-111-81-55-75(56-82(57-81)112-54-50-72(10)36-23-34-70(8)32-21-30-68(6)28-19-26-66(3)4)60-97-87(102)47-48-90(103)118-83-58-88(100-61-73(11)91(104)98-93(100)106)117-86(83)64-115-120(108,114-52-24-51-96)119-84-59-89(101-62-74(12)92(105)99-94(101)107)116-85(84)63-113-95(76-37-16-15-17-38-76,77-39-43-79(109-13)44-40-77)78-41-45-80(110-14)46-42-78/h15-17,37-46,55-57,61-62,65-72,83-86,88-89H,18-36,47-50,52-54,58-60,63-64H2,1-14H3,(H,97,102)(H,98,104,106)(H,99,105,107)/t67?,68?,69?,70?,71?,72?,83-,84-,85+,86+,88+,89+,120?/m0/s1
InChIKeySPOUATIEJHWCNF-RTBHAYTQSA-N
MW1684.15 g/mol
LogP19.44
Rot. Bonds56

About [(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[3,5-bis(3,7,11,15-tetramethylhexadecoxy)phenyl]methylamino]-4-oxobutanoate

[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[3,5-bis(3,7,11,15-tetramethylhexadecoxy)phenyl]methylamino]-4-oxobutanoate (PubChem CID 71811634) has the molecular formula C95H139N6O18P and a molecular weight of 1684.15 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[3,5-bis(3,7,11,15-tetramethylhexadecoxy)phenyl]methylamino]-4-oxobutanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[3,5-bis(3,7,11,15-tetramethylhexadecoxy)phenyl]methylamino]-4-oxobutanoate
PubChem CID71811634
Molecular FormulaC95H139N6O18P
Molecular Weight1684.15 g/mol
Exact Mass1682.99
IUPAC Name[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[3,5-bis(3,7,11,15-tetramethylhexadecoxy)phenyl]methylamino]-4-oxobutanoate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(OCCC#N)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(=O)CCC(=O)NCc2cc(OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)cc(OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)c2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C95H139N6O18P/c1-65(2)25-18-27-67(5)29-20-31-69(7)33-22-35-71(9)49-53-111-81-55-75(56-82(57-81)112-54-50-72(10)36-23-34-70(8)32-21-30-68(6)28-19-26-66(3)4)60-97-87(102)47-48-90(103)118-83-58-88(100-61-73(11)91(104)98-93(100)106)117-86(83)64-115-120(108,114-52-24-51-96)119-84-59-89(101-62-74(12)92(105)99-94(101)107)116-85(84)63-113-95(76-37-16-15-17-38-76,77-39-43-79(109-13)44-40-77)78-41-45-80(110-14)46-42-78/h15-17,37-46,55-57,61-62,65-72,83-86,88-89H,18-36,47-50,52-54,58-60,63-64H2,1-14H3,(H,97,102)(H,98,104,106)(H,99,105,107)/t67?,68?,69?,70?,71?,72?,83-,84-,85+,86+,88+,89+,120?/m0/s1
InChIKeySPOUATIEJHWCNF-RTBHAYTQSA-N
XLogP19.44
TPSA298.28 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds56
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001684.15
LogP ≤ 519.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[3,5-bis(3,7,11,15-tetramethylhexadecoxy)phenyl]methylamino]-4-oxobutanoate with MolForge

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Related Compounds

[(2R,3S,5R)-2-[[[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[5-methyl-2,4-dioxo-3-[4-(4,8,12,16-tetramethylheptadecoxy)benzoyl]pyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[[3,4,5-tris(3,7,11,15-tetramethylhexadecoxy)phenyl]methylamino]butanoate
CID 71811554
[(2R,3S,5S)-2-[[[(2R,3S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(hydroxymethyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
CID 101199068
3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphinothioyl]oxypropanenitrile
CID 102416468
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[2-[(3,4,5-trioctadecoxybenzoyl)amino]ethylamino]butanoate
CID 102100226
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hex-5-ynoate
CID 15946697
[(2R,3S,5R)-2-[[2-cyanoethoxy-[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 23419520
[5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) phosphate
CID 3798769
(1-cyano-2-methylpropan-2-yl) 2-[[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]acetate
CID 101226264
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium
CID 68583319
[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[5-[3-(4-methylpentanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate
CID 59386149
3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]phosphoryl]oxypropanenitrile
CID 11029478
1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11274485

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[3,5-bis(3,7,11,15-tetramethylhexadecoxy)phenyl]methylamino]-4-oxobutanoate?
The IUPAC name of [(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[3,5-bis(3,7,11,15-tetramethylhexadecoxy)phenyl]methylamino]-4-oxobutanoate (CID 71811634) is [(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[3,5-bis(3,7,11,15-tetramethylhexadecoxy)phenyl]methylamino]-4-oxobutanoate.
What is the SMILES notation for [(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[3,5-bis(3,7,11,15-tetramethylhexadecoxy)phenyl]methylamino]-4-oxobutanoate?
The canonical SMILES for [(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[3,5-bis(3,7,11,15-tetramethylhexadecoxy)phenyl]methylamino]-4-oxobutanoate is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(OCCC#N)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(=O)CCC(=O)NCc2cc(OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)cc(OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)c2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[3,5-bis(3,7,11,15-tetramethylhexadecoxy)phenyl]methylamino]-4-oxobutanoate?
The InChIKey is SPOUATIEJHWCNF-RTBHAYTQSA-N. The full InChI is InChI=1S/C95H139N6O18P/c1-65(2)25-18-27-67(5)29-20-31-69(7)33-22-35-71(9)49-53-111-81-55-75(56-82(57-81)112-54-50-72(10)36-23-34-70(8)32-21-30-68(6)28-19-26-66(3)4)60-97-87(102)47-48-90(103)118-83-58-88(100-61-73(11)91(104)98-93(100)106)117-86(83)64-115-120(108,114-52-24-51-96)119-84-59-89(101-62-74(12)92(105)99-94(101)107)116-85(84)63-113-95(76-37-16-15-17-38-76,77-39-43-79(109-13)44-40-77)78-41-45-80(110-14)46-42-78/h15-17,37-46,55-57,61-62,65-72,83-86,88-89H,18-36,47-50,52-54,58-60,63-64H2,1-14H3,(H,97,102)(H,98,104,106)(H,99,105,107)/t67?,68?,69?,70?,71?,72?,83-,84-,85+,86+,88+,89+,120?/m0/s1.
What are the key properties of [(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[3,5-bis(3,7,11,15-tetramethylhexadecoxy)phenyl]methylamino]-4-oxobutanoate?
[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[3,5-bis(3,7,11,15-tetramethylhexadecoxy)phenyl]methylamino]-4-oxobutanoate has a molecular weight of 1684.15 g/mol, XLogP of 19.44, 56 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[3,5-bis(3,7,11,15-tetramethylhexadecoxy)phenyl]methylamino]-4-oxobutanoate is sourced from PubChem (CID 71811634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).