[(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

C109H167N5O18PS+ — CID 173487355

IUPAC[(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
SMILESCCCCCCCCCCCCCCCCCCOc1cc(CC(C(=O)O)(C(C(=O)O)[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COS(=O)[PH2+]CCC#N)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C109H166N5O18PS/c1-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-56-71-126-94-75-86(76-95(127-72-57-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-2)101(94)128-73-58-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-3)79-108(105(119)120,93-78-99(114-81-85(5)103(116)112-107(114)122)132-97(93)83-130-134(123)133-74-59-70-110)100(104(117)118)92-77-98(113-80-84(4)102(115)111-106(113)121)131-96(92)82-129-109(87-60-54-53-55-61-87,88-62-66-90(124-6)67-63-88)89-64-68-91(125-7)69-65-89/h53-55,60-69,75-76,80-81,92-93,96-100,133H,8-52,56-59,71-74,77-79,82-83H2,1-7H3,(H,117,118)(H,119,120)(H,111,115,121)(H,112,116,122)/p+1/t92-,93+,96+,97+,98+,99+,100?,108?,134?/m0/s1
InChIKeyLVKRCRGVLRWGKI-CIJLPEEASA-O
MW1898.59 g/mol
LogP25.39
Rot. Bonds77

About [(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

[(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 (PubChem CID 173487355) has the molecular formula C109H167N5O18PS+ and a molecular weight of 1898.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID173487355
Molecular FormulaC109H167N5O18PS+
Molecular Weight1898.59 g/mol
Exact Mass1897.18
IUPAC Name[(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
SMILESCCCCCCCCCCCCCCCCCCOc1cc(CC(C(=O)O)(C(C(=O)O)[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COS(=O)[PH2+]CCC#N)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C109H166N5O18PS/c1-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-56-71-126-94-75-86(76-95(127-72-57-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-2)101(94)128-73-58-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-3)79-108(105(119)120,93-78-99(114-81-85(5)103(116)112-107(114)122)132-97(93)83-130-134(123)133-74-59-70-110)100(104(117)118)92-77-98(113-80-84(4)102(115)111-106(113)121)131-96(92)82-129-109(87-60-54-53-55-61-87,88-62-66-90(124-6)67-63-88)89-64-68-91(125-7)69-65-89/h53-55,60-69,75-76,80-81,92-93,96-100,133H,8-52,56-59,71-74,77-79,82-83H2,1-7H3,(H,117,118)(H,119,120)(H,111,115,121)(H,112,116,122)/p+1/t92-,93+,96+,97+,98+,99+,100?,108?,134?/m0/s1
InChIKeyLVKRCRGVLRWGKI-CIJLPEEASA-O
XLogP25.39
TPSA308.25 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds77
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001898.59
LogP ≤ 525.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

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 [(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 with MolForge

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Related Compounds

2-[(2S,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,5-di(docosoxy)phenyl]methyl]butanedioic acid
CID 89184326
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] hexadecyl hydrogen phosphite
CID 11147235
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
[(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
1-[(2R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7072407
3-[[di(propan-2-yl)amino]-[[(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]phosphanyl]oxypropanenitrile
CID 10652394
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid
CID 67840180
[(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)-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
[(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
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCCCCCCCCOc1cc(CC(C(=O)O)(C(C(=O)O)[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COS(=O)[PH2+]CCC#N)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(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?
The InChIKey is LVKRCRGVLRWGKI-CIJLPEEASA-O. The full InChI is InChI=1S/C109H166N5O18PS/c1-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-56-71-126-94-75-86(76-95(127-72-57-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-2)101(94)128-73-58-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-3)79-108(105(119)120,93-78-99(114-81-85(5)103(116)112-107(114)122)132-97(93)83-130-134(123)133-74-59-70-110)100(104(117)118)92-77-98(113-80-84(4)102(115)111-106(113)121)131-96(92)82-129-109(87-60-54-53-55-61-87,88-62-66-90(124-6)67-63-88)89-64-68-91(125-7)69-65-89/h53-55,60-69,75-76,80-81,92-93,96-100,133H,8-52,56-59,71-74,77-79,82-83H2,1-7H3,(H,117,118)(H,119,120)(H,111,115,121)(H,112,116,122)/p+1/t92-,93+,96+,97+,98+,99+,100?,108?,134?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1898.59 g/mol, XLogP of 25.39, 77 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 173487355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).