[3-[4-[3-[1-[(2R,4R)-4-[(ethyldisulfanyl)methoxy]-5-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutyl] N-[2-(2-ethoxyethoxy)ethyl]carbamate

C32H55N4O21P3S4 — CID 129121090

IUPAC[3-[4-[3-[1-[(2R,4R)-4-[(ethyldisulfanyl)methoxy]-5-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutyl] N-[2-(2-ethoxyethoxy)ethyl]carbamate
SMILESCCOCCOCCNC(=O)OCCC(C)(C)SSCOCCCCOC(=O)NCC#Cc1cn([C@H]2C[C@@H](OCSSCC)C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C32H55N4O21P3S4/c1-5-48-18-19-49-17-13-34-31(40)52-16-11-32(3,4)64-63-22-50-14-7-8-15-51-30(39)33-12-9-10-24-21-36(29(38)35-27(24)37)26-20-25(53-23-62-61-6-2)28(54-26)55-59(44,45)57-60(46,47)56-58(41,42)43/h21,25-26,28H,5-8,11-20,22-23H2,1-4H3,(H,33,39)(H,34,40)(H,44,45)(H,46,47)(H,35,37,38)(H2,41,42,43)/t25-,26-,28?/m1/s1
InChIKeyPJTIFIHMBQWEIF-AQTMLSCTSA-N
MW1052.99 g/mol
LogP4.03
Rot. Bonds32

About [3-[4-[3-[1-[(2R,4R)-4-[(ethyldisulfanyl)methoxy]-5-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutyl] N-[2-(2-ethoxyethoxy)ethyl]carbamate

[3-[4-[3-[1-[(2R,4R)-4-[(ethyldisulfanyl)methoxy]-5-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutyl] N-[2-(2-ethoxyethoxy)ethyl]carbamate (PubChem CID 129121090) has the molecular formula C32H55N4O21P3S4 and a molecular weight of 1052.99 g/mol. Its IUPAC name is [3-[4-[3-[1-[(2R,4R)-4-[(ethyldisulfanyl)methoxy]-5-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutyl] N-[2-(2-ethoxyethoxy)ethyl]carbamate.

Molecular Properties

Compound Name[3-[4-[3-[1-[(2R,4R)-4-[(ethyldisulfanyl)methoxy]-5-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutyl] N-[2-(2-ethoxyethoxy)ethyl]carbamate
PubChem CID129121090
Molecular FormulaC32H55N4O21P3S4
Molecular Weight1052.99 g/mol
Exact Mass1052.15
IUPAC Name[3-[4-[3-[1-[(2R,4R)-4-[(ethyldisulfanyl)methoxy]-5-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutyl] N-[2-(2-ethoxyethoxy)ethyl]carbamate
SMILESCCOCCOCCNC(=O)OCCC(C)(C)SSCOCCCCOC(=O)NCC#Cc1cn([C@H]2C[C@@H](OCSSCC)C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C32H55N4O21P3S4/c1-5-48-18-19-49-17-13-34-31(40)52-16-11-32(3,4)64-63-22-50-14-7-8-15-51-30(39)33-12-9-10-24-21-36(29(38)35-27(24)37)26-20-25(53-23-62-61-6-2)28(54-26)55-59(44,45)57-60(46,47)56-58(41,42)43/h21,25-26,28H,5-8,11-20,22-23H2,1-4H3,(H,33,39)(H,34,40)(H,44,45)(H,46,47)(H,35,37,38)(H2,41,42,43)/t25-,26-,28?/m1/s1
InChIKeyPJTIFIHMBQWEIF-AQTMLSCTSA-N
XLogP4.03
TPSA337.49 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds32
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001052.99
LogP ≤ 54.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [3-[4-[3-[1-[(2R,4R)-4-[(ethyldisulfanyl)methoxy]-5-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutyl] N-[2-(2-ethoxyethoxy)ethyl]carbamate with MolForge

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Related Compounds

2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-[2-[[3-[5-[3-[1-[(2R,4R,5R)-4-[(ethyldisulfanyl)methoxy]-5-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoic acid
CID 129120944
(6Z)-3-amino-9-[5-[2-[2-[2-[[3-[5-[3-[1-[(2R,4R,5R)-4-[(ethyldisulfanyl)methoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-(hydroxymethyl)phenyl]-6-hydrazinylidenexanthene-4,5-disulfonic acid
CID 129118009
4-[(tert-butyldisulfanyl)methoxy]butyl 5-[1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pent-4-ynoate
CID 161387047
4-[[[2-methyl-4-(methylcarbamoyloxy)butan-2-yl]disulfanyl]methoxy]butyl N-[3-[6-amino-1-[(2R,4R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-4-oxo-5H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynyl]carbamate
CID 158643073
CID 174031339
CID 174031339
[(2S,3S,5S)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 176808443
[[(2R,3R,5R)-5-[5-[3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 140914290
[[(2R,5R)-5-[5-[3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 166508204
4-[(2-methylbutan-2-yldisulfanyl)methoxy]butyl N-[3-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]carbamate
CID 129130903
[[(3R,5R)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129121118
4-[1-[2-[2-[2-[[3-[4-[3-[4-amino-1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]ethenyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid
CID 130263637
[6-amino-9-[5-[4-[2-[2-[[3-[4-[3-[4-amino-1-[(2R,4R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]-2-carboxyphenyl]xanthen-3-ylidene]azanium;bis(sulfur trioxide)
CID 162203423

Frequently Asked Questions

What is the IUPAC name of [3-[4-[3-[1-[(2R,4R)-4-[(ethyldisulfanyl)methoxy]-5-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutyl] N-[2-(2-ethoxyethoxy)ethyl]carbamate?
The IUPAC name of [3-[4-[3-[1-[(2R,4R)-4-[(ethyldisulfanyl)methoxy]-5-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutyl] N-[2-(2-ethoxyethoxy)ethyl]carbamate (CID 129121090) is [3-[4-[3-[1-[(2R,4R)-4-[(ethyldisulfanyl)methoxy]-5-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutyl] N-[2-(2-ethoxyethoxy)ethyl]carbamate.
What is the SMILES notation for [3-[4-[3-[1-[(2R,4R)-4-[(ethyldisulfanyl)methoxy]-5-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutyl] N-[2-(2-ethoxyethoxy)ethyl]carbamate?
The canonical SMILES for [3-[4-[3-[1-[(2R,4R)-4-[(ethyldisulfanyl)methoxy]-5-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutyl] N-[2-(2-ethoxyethoxy)ethyl]carbamate is CCOCCOCCNC(=O)OCCC(C)(C)SSCOCCCCOC(=O)NCC#Cc1cn([C@H]2C[C@@H](OCSSCC)C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O.
What is the InChIKey of [3-[4-[3-[1-[(2R,4R)-4-[(ethyldisulfanyl)methoxy]-5-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutyl] N-[2-(2-ethoxyethoxy)ethyl]carbamate?
The InChIKey is PJTIFIHMBQWEIF-AQTMLSCTSA-N. The full InChI is InChI=1S/C32H55N4O21P3S4/c1-5-48-18-19-49-17-13-34-31(40)52-16-11-32(3,4)64-63-22-50-14-7-8-15-51-30(39)33-12-9-10-24-21-36(29(38)35-27(24)37)26-20-25(53-23-62-61-6-2)28(54-26)55-59(44,45)57-60(46,47)56-58(41,42)43/h21,25-26,28H,5-8,11-20,22-23H2,1-4H3,(H,33,39)(H,34,40)(H,44,45)(H,46,47)(H,35,37,38)(H2,41,42,43)/t25-,26-,28?/m1/s1.
What are the key properties of [3-[4-[3-[1-[(2R,4R)-4-[(ethyldisulfanyl)methoxy]-5-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutyl] N-[2-(2-ethoxyethoxy)ethyl]carbamate?
[3-[4-[3-[1-[(2R,4R)-4-[(ethyldisulfanyl)methoxy]-5-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutyl] N-[2-(2-ethoxyethoxy)ethyl]carbamate has a molecular weight of 1052.99 g/mol, XLogP of 4.03, 32 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[3-[1-[(2R,4R)-4-[(ethyldisulfanyl)methoxy]-5-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutyl] N-[2-(2-ethoxyethoxy)ethyl]carbamate is sourced from PubChem (CID 129121090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).