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

C30H48N5O18P3S4 — CID 158643073

IUPAC4-[[[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
SMILESCNC(=O)OCCC(C)(C)SSCOCCCCOC(=O)NCC#Cc1cn([C@H]2C[C@@H](OCS(C)=S)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2c1C(=O)CC(N)=N2
InChIInChI=1S/C30H48N5O18P3S4/c1-30(2,9-13-48-28(37)32-3)59-58-18-46-11-5-6-12-47-29(38)33-10-7-8-20-16-35(27-26(20)21(36)14-24(31)34-27)25-15-22(49-19-60(4)57)23(51-25)17-50-55(42,43)53-56(44,45)52-54(39,40)41/h16,22-23,25H,5-6,9-15,17-19H2,1-4H3,(H2,31,34)(H,32,37)(H,33,38)(H,42,43)(H,44,45)(H2,39,40,41)/t22-,23-,25-,60?/m1/s1
InChIKeyPMWPAXCCYBVWDE-SQOAMFPLSA-N
MW987.92 g/mol
LogP3.48
Rot. Bonds24

About 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

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 (PubChem CID 158643073) has the molecular formula C30H48N5O18P3S4 and a molecular weight of 987.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[[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
PubChem CID158643073
Molecular FormulaC30H48N5O18P3S4
Molecular Weight987.92 g/mol
Exact Mass987.11
IUPAC Name4-[[[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
SMILESCNC(=O)OCCC(C)(C)SSCOCCCCOC(=O)NCC#Cc1cn([C@H]2C[C@@H](OCS(C)=S)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2c1C(=O)CC(N)=N2
InChIInChI=1S/C30H48N5O18P3S4/c1-30(2,9-13-48-28(37)32-3)59-58-18-46-11-5-6-12-47-29(38)33-10-7-8-20-16-35(27-26(20)21(36)14-24(31)34-27)25-15-22(49-19-60(4)57)23(51-25)17-50-55(42,43)53-56(44,45)52-54(39,40)41/h16,22-23,25H,5-6,9-15,17-19H2,1-4H3,(H2,31,34)(H,32,37)(H,33,38)(H,42,43)(H,44,45)(H2,39,40,41)/t22-,23-,25-,60?/m1/s1
InChIKeyPMWPAXCCYBVWDE-SQOAMFPLSA-N
XLogP3.48
TPSA324.55 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.92
LogP ≤ 53.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

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-[[[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 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
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
[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
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
[3-[[9-[2-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-5-oxonon-8-ynoxy]methyldisulfanyl]-3-methylbutyl] N-[2-[2-[2-[6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate
CID 158434211
[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
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
4-[2-[2-[2-[[3-[5-[3-[4-amino-1-[(2R,5R)-4-(aminomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid
CID 130270999
4-[2-[2-[2-[amino-[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]ethylcarbamoyl]-2-[(6Z)-3-amino-6-hydrazinylidene-4,5-disulfoxanthen-9-yl]benzoic acid
CID 130270536
[[(2R,5R)-3-[[[1-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174035305
[[(2R,5R)-5-[2-amino-5-[3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 166508239
[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 164761343

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)OCCC(C)(C)SSCOCCCCOC(=O)NCC#Cc1cn([C@H]2C[C@@H](OCS(C)=S)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2c1C(=O)CC(N)=N2.
What is the InChIKey of 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?
The InChIKey is PMWPAXCCYBVWDE-SQOAMFPLSA-N. The full InChI is InChI=1S/C30H48N5O18P3S4/c1-30(2,9-13-48-28(37)32-3)59-58-18-46-11-5-6-12-47-29(38)33-10-7-8-20-16-35(27-26(20)21(36)14-24(31)34-27)25-15-22(49-19-60(4)57)23(51-25)17-50-55(42,43)53-56(44,45)52-54(39,40)41/h16,22-23,25H,5-6,9-15,17-19H2,1-4H3,(H2,31,34)(H,32,37)(H,33,38)(H,42,43)(H,44,45)(H2,39,40,41)/t22-,23-,25-,60?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 987.92 g/mol, XLogP of 3.48, 24 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158643073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).