2-(but-2-ynoxymethyldisulfanyl)-N,2-dimethylpropan-1-amine;[[(2R,5S)-3-ethoxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C18H38NO13P3S2 — CID 167618678

IUPAC2-(but-2-ynoxymethyldisulfanyl)-N,2-dimethylpropan-1-amine;[[(2R,5S)-3-ethoxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC#CCOCSSC(C)(C)CNC.CCOC1C[C@H](C)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C10H19NOS2.C8H19O12P3/c1-5-6-7-12-9-13-14-10(2,3)8-11-4;1-3-16-7-4-6(2)18-8(7)5-17-22(12,13)20-23(14,15)19-21(9,10)11/h11H,7-9H2,1-4H3;6-8H,3-5H2,1-2H3,(H,12,13)(H,14,15)(H2,9,10,11)/t;6-,7?,8+/m.0/s1
InChIKeyMCVUAIXRBGVTLD-FPTUFBDJSA-N
MW633.55 g/mol
LogP3.28
Rot. Bonds16

About 2-(but-2-ynoxymethyldisulfanyl)-N,2-dimethylpropan-1-amine;[[(2R,5S)-3-ethoxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

2-(but-2-ynoxymethyldisulfanyl)-N,2-dimethylpropan-1-amine;[[(2R,5S)-3-ethoxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 167618678) has the molecular formula C18H38NO13P3S2 and a molecular weight of 633.55 g/mol. Its IUPAC name is 2-(but-2-ynoxymethyldisulfanyl)-N,2-dimethylpropan-1-amine;[[(2R,5S)-3-ethoxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name2-(but-2-ynoxymethyldisulfanyl)-N,2-dimethylpropan-1-amine;[[(2R,5S)-3-ethoxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID167618678
Molecular FormulaC18H38NO13P3S2
Molecular Weight633.55 g/mol
Exact Mass633.10
IUPAC Name2-(but-2-ynoxymethyldisulfanyl)-N,2-dimethylpropan-1-amine;[[(2R,5S)-3-ethoxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC#CCOCSSC(C)(C)CNC.CCOC1C[C@H](C)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C10H19NOS2.C8H19O12P3/c1-5-6-7-12-9-13-14-10(2,3)8-11-4;1-3-16-7-4-6(2)18-8(7)5-17-22(12,13)20-23(14,15)19-21(9,10)11/h11H,7-9H2,1-4H3;6-8H,3-5H2,1-2H3,(H,12,13)(H,14,15)(H2,9,10,11)/t;6-,7?,8+/m.0/s1
InChIKeyMCVUAIXRBGVTLD-FPTUFBDJSA-N
XLogP3.28
TPSA199.54 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.55
LogP ≤ 53.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

[[(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
CID 174031339
CID 174031339
[[(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
[[(2R,5R)-3-[[[1-(4-azidobutanoylamino)-2-methylpropan-2-yl]disulfanyl]methoxy]-5-cyclodecyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174035388
[[(2R,3R,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-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 140914273
[[(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
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
[[(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
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 159765442
CID 159765442
CID 166057526
CID 166057526
2-methoxyethyl N-[3-azido-3-[(2R,3R,5S)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxypropyl]carbamate
CID 146696954

Frequently Asked Questions

What is the IUPAC name of 2-(but-2-ynoxymethyldisulfanyl)-N,2-dimethylpropan-1-amine;[[(2R,5S)-3-ethoxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of 2-(but-2-ynoxymethyldisulfanyl)-N,2-dimethylpropan-1-amine;[[(2R,5S)-3-ethoxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 167618678) is 2-(but-2-ynoxymethyldisulfanyl)-N,2-dimethylpropan-1-amine;[[(2R,5S)-3-ethoxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for 2-(but-2-ynoxymethyldisulfanyl)-N,2-dimethylpropan-1-amine;[[(2R,5S)-3-ethoxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for 2-(but-2-ynoxymethyldisulfanyl)-N,2-dimethylpropan-1-amine;[[(2R,5S)-3-ethoxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC#CCOCSSC(C)(C)CNC.CCOC1C[C@H](C)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of 2-(but-2-ynoxymethyldisulfanyl)-N,2-dimethylpropan-1-amine;[[(2R,5S)-3-ethoxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is MCVUAIXRBGVTLD-FPTUFBDJSA-N. The full InChI is InChI=1S/C10H19NOS2.C8H19O12P3/c1-5-6-7-12-9-13-14-10(2,3)8-11-4;1-3-16-7-4-6(2)18-8(7)5-17-22(12,13)20-23(14,15)19-21(9,10)11/h11H,7-9H2,1-4H3;6-8H,3-5H2,1-2H3,(H,12,13)(H,14,15)(H2,9,10,11)/t;6-,7?,8+/m.0/s1.
What are the key properties of 2-(but-2-ynoxymethyldisulfanyl)-N,2-dimethylpropan-1-amine;[[(2R,5S)-3-ethoxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
2-(but-2-ynoxymethyldisulfanyl)-N,2-dimethylpropan-1-amine;[[(2R,5S)-3-ethoxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 633.55 g/mol, XLogP of 3.28, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-2-ynoxymethyldisulfanyl)-N,2-dimethylpropan-1-amine;[[(2R,5S)-3-ethoxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 167618678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).