[hydroxy-[[3-hydroxy-5-[4-[3-[3-(pyridin-2-yldisulfanyl)propanoylamino]prop-1-ynyl]cyclooctyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;molecular hydrogen

C24H39N2O13P3S2 — CID 158893939

IUPAC[hydroxy-[[3-hydroxy-5-[4-[3-[3-(pyridin-2-yldisulfanyl)propanoylamino]prop-1-ynyl]cyclooctyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;molecular hydrogen
SMILESO=C(CCSSc1ccccn1)NCC#CC1CCCCC(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)CC1.[H][H]
InChIInChI=1S/C24H37N2O13P3S2.H2/c27-20-16-21(37-22(20)17-36-41(32,33)39-42(34,35)38-40(29,30)31)19-8-2-1-6-18(10-11-19)7-5-14-25-23(28)12-15-43-44-24-9-3-4-13-26-24;/h3-4,9,13,18-22,27H,1-2,6,8,10-12,14-17H2,(H,25,28)(H,32,33)(H,34,35)(H2,29,30,31);1H
InChIKeyJEPCATSIGCISSP-UHFFFAOYSA-N
MW720.63 g/mol
LogP4.03
Rot. Bonds14

About [hydroxy-[[3-hydroxy-5-[4-[3-[3-(pyridin-2-yldisulfanyl)propanoylamino]prop-1-ynyl]cyclooctyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;molecular hydrogen

[hydroxy-[[3-hydroxy-5-[4-[3-[3-(pyridin-2-yldisulfanyl)propanoylamino]prop-1-ynyl]cyclooctyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;molecular hydrogen (PubChem CID 158893939) has the molecular formula C24H39N2O13P3S2 and a molecular weight of 720.63 g/mol. Its IUPAC name is [hydroxy-[[3-hydroxy-5-[4-[3-[3-(pyridin-2-yldisulfanyl)propanoylamino]prop-1-ynyl]cyclooctyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;molecular hydrogen.

Molecular Properties

Compound Name[hydroxy-[[3-hydroxy-5-[4-[3-[3-(pyridin-2-yldisulfanyl)propanoylamino]prop-1-ynyl]cyclooctyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;molecular hydrogen
PubChem CID158893939
Molecular FormulaC24H39N2O13P3S2
Molecular Weight720.63 g/mol
Exact Mass720.11
IUPAC Name[hydroxy-[[3-hydroxy-5-[4-[3-[3-(pyridin-2-yldisulfanyl)propanoylamino]prop-1-ynyl]cyclooctyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;molecular hydrogen
SMILESO=C(CCSSc1ccccn1)NCC#CC1CCCCC(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)CC1.[H][H]
InChIInChI=1S/C24H37N2O13P3S2.H2/c27-20-16-21(37-22(20)17-36-41(32,33)39-42(34,35)38-40(29,30)31)19-8-2-1-6-18(10-11-19)7-5-14-25-23(28)12-15-43-44-24-9-3-4-13-26-24;/h3-4,9,13,18-22,27H,1-2,6,8,10-12,14-17H2,(H,25,28)(H,32,33)(H,34,35)(H2,29,30,31);1H
InChIKeyJEPCATSIGCISSP-UHFFFAOYSA-N
XLogP4.03
TPSA231.27 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.63
LogP ≤ 54.03
H-Bond Donors ≤ 56
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]-3-(pyridin-2-yldisulfanyl)propanamide
CID 140672522
N-cycloheptyl-3-(pyridin-2-yldisulfanyl)propanamide
CID 129099202
[[(2R,3S,5R)-5-[4-amino-5-[(E)-3-[3-(2-aminoethyldisulfanyl)propanoylamino]prop-1-enyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 10283421
[(3R,5R)-5-[5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate
CID 174339084
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[5-[3-[[8-(methylamino)-8-oxooctanoyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 140673924
N-(ethoxymethyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 59937202
2-[6-[[3-[[3-[3-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]butanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]butanedioic acid
CID 157068079
3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide
CID 131993683
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[4-(methyldisulfanyl)butanoylamino]-2-oxo-1-pyridinyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 121406060
N-(8-methoxy-3,3,6,6-tetramethyloctyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 123332520
[(3R,5R)-5-[2-amino-5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate
CID 174339145
[2-nitro-4-(pyridin-2-yldisulfanyl)phenyl]methyl N-[1-[(2R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2,3-dihydrofuran-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 163555345

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[[3-hydroxy-5-[4-[3-[3-(pyridin-2-yldisulfanyl)propanoylamino]prop-1-ynyl]cyclooctyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;molecular hydrogen?
The IUPAC name of [hydroxy-[[3-hydroxy-5-[4-[3-[3-(pyridin-2-yldisulfanyl)propanoylamino]prop-1-ynyl]cyclooctyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;molecular hydrogen (CID 158893939) is [hydroxy-[[3-hydroxy-5-[4-[3-[3-(pyridin-2-yldisulfanyl)propanoylamino]prop-1-ynyl]cyclooctyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;molecular hydrogen.
What is the SMILES notation for [hydroxy-[[3-hydroxy-5-[4-[3-[3-(pyridin-2-yldisulfanyl)propanoylamino]prop-1-ynyl]cyclooctyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;molecular hydrogen?
The canonical SMILES for [hydroxy-[[3-hydroxy-5-[4-[3-[3-(pyridin-2-yldisulfanyl)propanoylamino]prop-1-ynyl]cyclooctyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;molecular hydrogen is O=C(CCSSc1ccccn1)NCC#CC1CCCCC(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)CC1.[H][H].
What is the InChIKey of [hydroxy-[[3-hydroxy-5-[4-[3-[3-(pyridin-2-yldisulfanyl)propanoylamino]prop-1-ynyl]cyclooctyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;molecular hydrogen?
The InChIKey is JEPCATSIGCISSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N2O13P3S2.H2/c27-20-16-21(37-22(20)17-36-41(32,33)39-42(34,35)38-40(29,30)31)19-8-2-1-6-18(10-11-19)7-5-14-25-23(28)12-15-43-44-24-9-3-4-13-26-24;/h3-4,9,13,18-22,27H,1-2,6,8,10-12,14-17H2,(H,25,28)(H,32,33)(H,34,35)(H2,29,30,31);1H.
What are the key properties of [hydroxy-[[3-hydroxy-5-[4-[3-[3-(pyridin-2-yldisulfanyl)propanoylamino]prop-1-ynyl]cyclooctyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;molecular hydrogen?
[hydroxy-[[3-hydroxy-5-[4-[3-[3-(pyridin-2-yldisulfanyl)propanoylamino]prop-1-ynyl]cyclooctyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;molecular hydrogen has a molecular weight of 720.63 g/mol, XLogP of 4.03, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[[3-hydroxy-5-[4-[3-[3-(pyridin-2-yldisulfanyl)propanoylamino]prop-1-ynyl]cyclooctyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;molecular hydrogen is sourced from PubChem (CID 158893939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).