[(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate

C108H165N6O20P — CID 153328110

IUPAC[(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C(=O)NCCC(=O)O[C@]2(O)C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(OCCC#N)[C@]2(O)C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C108H165N6O20P/c1-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-56-73-126-93-77-87(78-94(127-74-57-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-2)100(93)128-75-58-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-3)103(118)110-72-70-99(115)134-106(121)79-97(113-81-85(4)101(116)111-104(113)119)132-95(106)84-131-135(123,130-76-59-71-109)107(122)80-98(114-82-86(5)102(117)112-105(114)120)133-96(107)83-129-108(88-60-54-53-55-61-88,89-62-66-91(124-6)67-63-89)90-64-68-92(125-7)69-65-90/h53-55,60-69,77-78,81-82,95-98,121-122H,8-52,56-59,70,72-76,79-80,83-84H2,1-7H3,(H,110,118)(H,111,116,119)(H,112,117,120)/t95-,96-,97-,98-,106-,107-,135?/m1/s1
InChIKeyUOFLRCLVFXUABA-RDLYUMJSSA-N
MW1898.50 g/mol
LogP24.11
Rot. Bonds76

About [(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate

[(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate (PubChem CID 153328110) has the molecular formula C108H165N6O20P and a molecular weight of 1898.50 g/mol. Its IUPAC name is [(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate.

Molecular Properties

Compound Name[(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate
PubChem CID153328110
Molecular FormulaC108H165N6O20P
Molecular Weight1898.50 g/mol
Exact Mass1897.18
IUPAC Name[(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C(=O)NCCC(=O)O[C@]2(O)C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(OCCC#N)[C@]2(O)C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C108H165N6O20P/c1-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-56-73-126-93-77-87(78-94(127-74-57-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-2)100(93)128-75-58-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-3)103(118)110-72-70-99(115)134-106(121)79-97(113-81-85(4)101(116)111-104(113)119)132-95(106)84-131-135(123,130-76-59-71-109)107(122)80-98(114-82-86(5)102(117)112-105(114)120)133-96(107)83-129-108(88-60-54-53-55-61-88,89-62-66-91(124-6)67-63-89)90-64-68-92(125-7)69-65-90/h53-55,60-69,77-78,81-82,95-98,121-122H,8-52,56-59,70,72-76,79-80,83-84H2,1-7H3,(H,110,118)(H,111,116,119)(H,112,117,120)/t95-,96-,97-,98-,106-,107-,135?/m1/s1
InChIKeyUOFLRCLVFXUABA-RDLYUMJSSA-N
XLogP24.11
TPSA338.74 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds76
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001898.50
LogP ≤ 524.11
H-Bond Donors ≤ 55
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate with MolForge

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Related Compounds

[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate
CID 153328112
2-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-(3,4,5-trioctadecoxybenzoyl)oxyacetic acid
CID 146302818
[(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
2-[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,4,5-tris[(3,4,5-trioctadecoxyphenyl)methoxy]phenyl]methyl]butanedioic acid
CID 154439347
N-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]-3-nitrobenzamide
CID 21356212
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15405114
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate
CID 91321824
1-[(2R,4R,5R)-4-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15405115
[(2S,3S,5R)-3-[1-[(2S,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-1,2-dicarboxy-3-(3,4,5-trioctadecoxyphenyl)propan-2-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxysulfinyl-(2-cyanoethyl)phosphanium
CID 173487355
3-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propyl benzoate
CID 10842484
1-[(2R,4S,5R)-4-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-triethylsilyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10652728
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate?
The IUPAC name of [(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate (CID 153328110) is [(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate.
What is the SMILES notation for [(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate?
The canonical SMILES for [(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate is CCCCCCCCCCCCCCCCCCOc1cc(C(=O)NCCC(=O)O[C@]2(O)C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(OCCC#N)[C@]2(O)C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate?
The InChIKey is UOFLRCLVFXUABA-RDLYUMJSSA-N. The full InChI is InChI=1S/C108H165N6O20P/c1-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-56-73-126-93-77-87(78-94(127-74-57-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-2)100(93)128-75-58-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-3)103(118)110-72-70-99(115)134-106(121)79-97(113-81-85(4)101(116)111-104(113)119)132-95(106)84-131-135(123,130-76-59-71-109)107(122)80-98(114-82-86(5)102(117)112-105(114)120)133-96(107)83-129-108(88-60-54-53-55-61-88,89-62-66-91(124-6)67-63-89)90-64-68-92(125-7)69-65-90/h53-55,60-69,77-78,81-82,95-98,121-122H,8-52,56-59,70,72-76,79-80,83-84H2,1-7H3,(H,110,118)(H,111,116,119)(H,112,117,120)/t95-,96-,97-,98-,106-,107-,135?/m1/s1.
What are the key properties of [(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate?
[(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate has a molecular weight of 1898.50 g/mol, XLogP of 24.11, 76 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate is sourced from PubChem (CID 153328110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).