[2-(acetyloxymethyl)-4-[1-[(2R,4R,5R)-4-[(5-amino-4-methyl-3-propan-2-yl-6,7-dihydro-1,3,2-oxazaphosphepin-2-yl)oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-3-yl]but-3-ynyl] acetate

C51H61N8O11P — CID 136653646

IUPAC[2-(acetyloxymethyl)-4-[1-[(2R,4R,5R)-4-[(5-amino-4-methyl-3-propan-2-yl-6,7-dihydro-1,3,2-oxazaphosphepin-2-yl)oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-3-yl]but-3-ynyl] acetate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3nc(C#CC(COC(C)=O)COC(C)=O)c4c(=O)[nH]c(N=CN(C)C)nc43)C[C@H]2OP2OCCC(N)=C(C)N2C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C51H61N8O11P/c1-32(2)59-33(3)42(52)25-26-68-71(59)70-44-27-46(58-48-47(49(62)55-50(54-48)53-31-57(6)7)43(56-58)24-15-36(28-65-34(4)60)29-66-35(5)61)69-45(44)30-67-51(37-13-11-10-12-14-37,38-16-20-40(63-8)21-17-38)39-18-22-41(64-9)23-19-39/h10-14,16-23,31-32,36,44-46H,25-30,52H2,1-9H3,(H,54,55,62)/t44-,45-,46-,71?/m1/s1
InChIKeyJNDLFUVAIXPUIH-XPHJGXJYSA-N
MW993.07 g/mol
LogP6.68
Rot. Bonds18

About [2-(acetyloxymethyl)-4-[1-[(2R,4R,5R)-4-[(5-amino-4-methyl-3-propan-2-yl-6,7-dihydro-1,3,2-oxazaphosphepin-2-yl)oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-3-yl]but-3-ynyl] acetate

[2-(acetyloxymethyl)-4-[1-[(2R,4R,5R)-4-[(5-amino-4-methyl-3-propan-2-yl-6,7-dihydro-1,3,2-oxazaphosphepin-2-yl)oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-3-yl]but-3-ynyl] acetate (PubChem CID 136653646) has the molecular formula C51H61N8O11P and a molecular weight of 993.07 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-4-[1-[(2R,4R,5R)-4-[(5-amino-4-methyl-3-propan-2-yl-6,7-dihydro-1,3,2-oxazaphosphepin-2-yl)oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-3-yl]but-3-ynyl] acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-4-[1-[(2R,4R,5R)-4-[(5-amino-4-methyl-3-propan-2-yl-6,7-dihydro-1,3,2-oxazaphosphepin-2-yl)oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-3-yl]but-3-ynyl] acetate
PubChem CID136653646
Molecular FormulaC51H61N8O11P
Molecular Weight993.07 g/mol
Exact Mass992.42
IUPAC Name[2-(acetyloxymethyl)-4-[1-[(2R,4R,5R)-4-[(5-amino-4-methyl-3-propan-2-yl-6,7-dihydro-1,3,2-oxazaphosphepin-2-yl)oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-3-yl]but-3-ynyl] acetate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3nc(C#CC(COC(C)=O)COC(C)=O)c4c(=O)[nH]c(N=CN(C)C)nc43)C[C@H]2OP2OCCC(N)=C(C)N2C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C51H61N8O11P/c1-32(2)59-33(3)42(52)25-26-68-71(59)70-44-27-46(58-48-47(49(62)55-50(54-48)53-31-57(6)7)43(56-58)24-15-36(28-65-34(4)60)29-66-35(5)61)69-45(44)30-67-51(37-13-11-10-12-14-37,38-16-20-40(63-8)21-17-38)39-18-22-41(64-9)23-19-39/h10-14,16-23,31-32,36,44-46H,25-30,52H2,1-9H3,(H,54,55,62)/t44-,45-,46-,71?/m1/s1
InChIKeyJNDLFUVAIXPUIH-XPHJGXJYSA-N
XLogP6.68
TPSA216.41 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.07
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [2-(acetyloxymethyl)-4-[1-[(2R,4R,5R)-4-[(5-amino-4-methyl-3-propan-2-yl-6,7-dihydro-1,3,2-oxazaphosphepin-2-yl)oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-3-yl]but-3-ynyl] acetate with MolForge

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Related Compounds

N'-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-4-oxo-3-prop-1-ynyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide
CID 136598562
N'-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide
CID 159255915
N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-8-prop-1-ynyl-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 135424107
[2-(acetyloxymethyl)-4-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-3-ynyl] acetate
CID 20614229
[(2R,3S,4R,5R)-4-acetylsulfanyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 135516584
N'-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 137166363
N'-[5-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide
CID 138958110
3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(2-methylpropylamino)-3-octa-1,7-diynyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 135921516
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(3-pyridin-2-yl-1,3,2-oxazaphospholidin-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102482121
N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylethanimidamide
CID 165366564
N'-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 137166362
N'-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 135742510

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-4-[1-[(2R,4R,5R)-4-[(5-amino-4-methyl-3-propan-2-yl-6,7-dihydro-1,3,2-oxazaphosphepin-2-yl)oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-3-yl]but-3-ynyl] acetate?
The IUPAC name of [2-(acetyloxymethyl)-4-[1-[(2R,4R,5R)-4-[(5-amino-4-methyl-3-propan-2-yl-6,7-dihydro-1,3,2-oxazaphosphepin-2-yl)oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-3-yl]but-3-ynyl] acetate (CID 136653646) is [2-(acetyloxymethyl)-4-[1-[(2R,4R,5R)-4-[(5-amino-4-methyl-3-propan-2-yl-6,7-dihydro-1,3,2-oxazaphosphepin-2-yl)oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-3-yl]but-3-ynyl] acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-4-[1-[(2R,4R,5R)-4-[(5-amino-4-methyl-3-propan-2-yl-6,7-dihydro-1,3,2-oxazaphosphepin-2-yl)oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-3-yl]but-3-ynyl] acetate?
The canonical SMILES for [2-(acetyloxymethyl)-4-[1-[(2R,4R,5R)-4-[(5-amino-4-methyl-3-propan-2-yl-6,7-dihydro-1,3,2-oxazaphosphepin-2-yl)oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-3-yl]but-3-ynyl] acetate is COc1ccc(C(OC[C@H]2O[C@@H](n3nc(C#CC(COC(C)=O)COC(C)=O)c4c(=O)[nH]c(N=CN(C)C)nc43)C[C@H]2OP2OCCC(N)=C(C)N2C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [2-(acetyloxymethyl)-4-[1-[(2R,4R,5R)-4-[(5-amino-4-methyl-3-propan-2-yl-6,7-dihydro-1,3,2-oxazaphosphepin-2-yl)oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-3-yl]but-3-ynyl] acetate?
The InChIKey is JNDLFUVAIXPUIH-XPHJGXJYSA-N. The full InChI is InChI=1S/C51H61N8O11P/c1-32(2)59-33(3)42(52)25-26-68-71(59)70-44-27-46(58-48-47(49(62)55-50(54-48)53-31-57(6)7)43(56-58)24-15-36(28-65-34(4)60)29-66-35(5)61)69-45(44)30-67-51(37-13-11-10-12-14-37,38-16-20-40(63-8)21-17-38)39-18-22-41(64-9)23-19-39/h10-14,16-23,31-32,36,44-46H,25-30,52H2,1-9H3,(H,54,55,62)/t44-,45-,46-,71?/m1/s1.
What are the key properties of [2-(acetyloxymethyl)-4-[1-[(2R,4R,5R)-4-[(5-amino-4-methyl-3-propan-2-yl-6,7-dihydro-1,3,2-oxazaphosphepin-2-yl)oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-3-yl]but-3-ynyl] acetate?
[2-(acetyloxymethyl)-4-[1-[(2R,4R,5R)-4-[(5-amino-4-methyl-3-propan-2-yl-6,7-dihydro-1,3,2-oxazaphosphepin-2-yl)oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-3-yl]but-3-ynyl] acetate has a molecular weight of 993.07 g/mol, XLogP of 6.68, 18 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-4-[1-[(2R,4R,5R)-4-[(5-amino-4-methyl-3-propan-2-yl-6,7-dihydro-1,3,2-oxazaphosphepin-2-yl)oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-3-yl]but-3-ynyl] acetate is sourced from PubChem (CID 136653646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).