[(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

C144H225N6O22P — CID 71811554

About [(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

[(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 (PubChem CID 71811554) has the molecular formula C144H225N6O22P and a molecular weight of 2423.38 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 71811554
• Molecular Formula: C144H225N6O22P
• Molecular Weight: 2423.38 g/mol
• Exact Mass: 2421.64
• IUPAC Name: [(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
• SMILES: COc1ccc(C(OC[C@@]23CO[C@@H]([C@H](n4cc(C)c(=O)n(C(=O)c5ccc(OCCCC(C)CCCC(C)CCCC(C)CCCC(C)C)cc5)c4=O)O2)[C@@H]3OP(=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)c(OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)c2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C144H225N6O22P/c1-101(2)42-28-46-105(9)50-32-54-109(13)58-36-62-113(17)66-40-87-161-126-75-69-120(70-76-126)139(155)150-138(154)118(22)97-149(142(150)157)140-135-136(143(171-140,99-165-135)100-166-144(121-67-26-25-27-68-121,122-71-77-124(159-23)78-72-122)123-73-79-125(160-24)80-74-123)172-173(158,167-88-41-86-145)168-98-130-127(94-132(169-130)148-96-117(21)137(153)147-141(148)156)170-133(152)82-81-131(151)146-95-119-92-128(162-89-83-114(18)63-37-59-110(14)55-33-51-106(10)47-29-43-102(3)4)134(164-91-85-116(20)65-39-61-112(16)57-35-53-108(12)49-31-45-104(7)8)129(93-119)163-90-84-115(19)64-38-60-111(15)56-34-52-107(11)48-30-44-103(5)6/h25-27,67-80,92-93,96-97,101-116,127,130,132,135-136,140H,28-66,81-85,87-91,94-95,98-100H2,1-24H3,(H,146,151)(H,147,153,156)/t105?,106?,107?,108?,109?,110?,111?,112?,113?,114?,115?,116?,127-,130+,132+,135+,136-,140+,143+,173?/m0/s1
• InChIKey: CXHCCKJYGKGIHV-IVUYZMBZSA-N
• XLogP: 34.06
• TPSA: 332.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 90
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2423.38
LogP ≤ 5	34.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

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'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is COc1ccc(C(OC[C@@]23CO[C@@H]([C@H](n4cc(C)c(=O)n(C(=O)c5ccc(OCCCC(C)CCCC(C)CCCC(C)CCCC(C)C)cc5)c4=O)O2)[C@@H]3OP(=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)c(OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)c2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(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?

The InChIKey is CXHCCKJYGKGIHV-IVUYZMBZSA-N. The full InChI is InChI=1S/C144H225N6O22P/c1-101(2)42-28-46-105(9)50-32-54-109(13)58-36-62-113(17)66-40-87-161-126-75-69-120(70-76-126)139(155)150-138(154)118(22)97-149(142(150)157)140-135-136(143(171-140,99-165-135)100-166-144(121-67-26-25-27-68-121,122-71-77-124(159-23)78-72-122)123-73-79-125(160-24)80-74-123)172-173(158,167-88-41-86-145)168-98-130-127(94-132(169-130)148-96-117(21)137(153)147-141(148)156)170-133(152)82-81-131(151)146-95-119-92-128(162-89-83-114(18)63-37-59-110(14)55-33-51-106(10)47-29-43-102(3)4)134(164-91-85-116(20)65-39-61-112(16)57-35-53-108(12)49-31-45-104(7)8)129(93-119)163-90-84-115(19)64-38-60-111(15)56-34-52-107(11)48-30-44-103(5)6/h25-27,67-80,92-93,96-97,101-116,127,130,132,135-136,140H,28-66,81-85,87-91,94-95,98-100H2,1-24H3,(H,146,151)(H,147,153,156)/t105?,106?,107?,108?,109?,110?,111?,112?,113?,114?,115?,116?,127-,130+,132+,135+,136-,140+,143+,173?/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 2423.38 g/mol, XLogP of 34.06, 90 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 71811554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).