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

C25H41N2O17P3S4 — CID 161387047

IUPAC4-[(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
SMILESCS(=S)CO[C@H]1C[C@H](n2cc(C#CCCC(=O)OCCCCOCSSC(C)(C)C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C25H41N2O17P3S4/c1-25(2,3)50-49-16-38-11-7-8-12-39-22(28)10-6-5-9-18-14-27(24(30)26-23(18)29)21-13-19(40-17-51(4)48)20(42-21)15-41-46(34,35)44-47(36,37)43-45(31,32)33/h14,19-21H,6-8,10-13,15-17H2,1-4H3,(H,34,35)(H,36,37)(H,26,29,30)(H2,31,32,33)/t19-,20+,21+,51?/m0/s1
InChIKeySNENENBQAPPNMO-IRFRMINOSA-N
MW862.79 g/mol
LogP2.83
Rot. Bonds21

About 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

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 (PubChem CID 161387047) has the molecular formula C25H41N2O17P3S4 and a molecular weight of 862.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID161387047
Molecular FormulaC25H41N2O17P3S4
Molecular Weight862.79 g/mol
Exact Mass862.05
IUPAC Name4-[(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
SMILESCS(=S)CO[C@H]1C[C@H](n2cc(C#CCCC(=O)OCCCCOCSSC(C)(C)C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C25H41N2O17P3S4/c1-25(2,3)50-49-16-38-11-7-8-12-39-22(28)10-6-5-9-18-14-27(24(30)26-23(18)29)21-13-19(40-17-51(4)48)20(42-21)15-41-46(34,35)44-47(36,37)43-45(31,32)33/h14,19-21H,6-8,10-13,15-17H2,1-4H3,(H,34,35)(H,36,37)(H,26,29,30)(H2,31,32,33)/t19-,20+,21+,51?/m0/s1
InChIKeySNENENBQAPPNMO-IRFRMINOSA-N
XLogP2.83
TPSA268.67 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.79
LogP ≤ 52.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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 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 with MolForge

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Related Compounds

4-[(2-methylbutan-2-yldisulfanyl)methoxy]butyl 5-[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]pent-4-ynoate
CID 159995890
CID 174031339
CID 174031339
[[(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
[hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 164761341
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
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
[[(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
[[(3R,5R)-5-[2-amino-5-(2-aminoethynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174037896
4-[4-[2-[2-[[3-[4-[5-[4-amino-1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]-2-(3-amino-6-methylimino-4,5-disulfoxanthen-9-yl)benzoic acid
CID 149268004
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 101453940
[[(2R,5R)-5-(5-hexa-1,5-diynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 88556995

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=S)CO[C@H]1C[C@H](n2cc(C#CCCC(=O)OCCCCOCSSC(C)(C)C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of 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?
The InChIKey is SNENENBQAPPNMO-IRFRMINOSA-N. The full InChI is InChI=1S/C25H41N2O17P3S4/c1-25(2,3)50-49-16-38-11-7-8-12-39-22(28)10-6-5-9-18-14-27(24(30)26-23(18)29)21-13-19(40-17-51(4)48)20(42-21)15-41-46(34,35)44-47(36,37)43-45(31,32)33/h14,19-21H,6-8,10-13,15-17H2,1-4H3,(H,34,35)(H,36,37)(H,26,29,30)(H2,31,32,33)/t19-,20+,21+,51?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 862.79 g/mol, XLogP of 2.83, 21 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161387047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).