[[2-[[4-amino-5-[3-[3-[[2-amino-3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]methoxy]-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C23H41N6O15P3S2 — CID 89140241

IUPAC[[2-[[4-amino-5-[3-[3-[[2-amino-3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]methoxy]-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCCCCCNC(=O)C(N)CSSCCC(=O)NCC#Cc1cn(COC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(C)O)c(=O)nc1N
InChIInChI=1S/C23H41N6O15P3S2/c1-3-4-5-9-27-22(32)18(24)14-49-48-11-8-20(31)26-10-6-7-17-12-29(23(33)28-21(17)25)15-41-19(16(2)30)13-42-46(37,38)44-47(39,40)43-45(34,35)36/h12,16,18-19,30H,3-5,8-11,13-15,24H2,1-2H3,(H,26,31)(H,27,32)(H,37,38)(H,39,40)(H2,25,28,33)(H2,34,35,36)
InChIKeyORIZGWBYQQQZKG-UHFFFAOYSA-N
MW798.66 g/mol
LogP-0.23
Rot. Bonds23

About [[2-[[4-amino-5-[3-[3-[[2-amino-3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]methoxy]-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[2-[[4-amino-5-[3-[3-[[2-amino-3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]methoxy]-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 89140241) has the molecular formula C23H41N6O15P3S2 and a molecular weight of 798.66 g/mol. Its IUPAC name is [[2-[[4-amino-5-[3-[3-[[2-amino-3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]methoxy]-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[2-[[4-amino-5-[3-[3-[[2-amino-3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]methoxy]-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID89140241
Molecular FormulaC23H41N6O15P3S2
Molecular Weight798.66 g/mol
Exact Mass798.13
IUPAC Name[[2-[[4-amino-5-[3-[3-[[2-amino-3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]methoxy]-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCCCCCNC(=O)C(N)CSSCCC(=O)NCC#Cc1cn(COC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(C)O)c(=O)nc1N
InChIInChI=1S/C23H41N6O15P3S2/c1-3-4-5-9-27-22(32)18(24)14-49-48-11-8-20(31)26-10-6-7-17-12-29(23(33)28-21(17)25)15-41-19(16(2)30)13-42-46(37,38)44-47(39,40)43-45(34,35)36/h12,16,18-19,30H,3-5,8-11,13-15,24H2,1-2H3,(H,26,31)(H,27,32)(H,37,38)(H,39,40)(H2,25,28,33)(H2,34,35,36)
InChIKeyORIZGWBYQQQZKG-UHFFFAOYSA-N
XLogP-0.23
TPSA334.41 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.66
LogP ≤ 5-0.23
H-Bond Donors ≤ 59
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[[3-[[3-[6-[[2-amino-3-[[3-[3-[4-amino-1-[[3-hydroxy-1-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxybutan-2-yl]oxymethyl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 89140296
2-[[2-[[1-[2-[[1-[3-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-(butanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 155261206
[5-[4-amino-2-oxo-5-[3-(4-oxopentanoylamino)prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 10167999
[[5-(4-amino-5-hex-1-ynyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 146204000
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
[[(2S,5R)-5-[5-[3-[6-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121487839
6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-9-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid
CID 159748201
[[(3S,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-(4-oxopentylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 165038179
[[(2S,5R)-5-[5-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121487802
[[(2R,3S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 176519170
1-[6-[1-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propan-2-ylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
CID 91573886
methyl N-[3-[4-amino-1-[(2R,4R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methyloxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]carbamate
CID 160659514

Frequently Asked Questions

What is the IUPAC name of [[2-[[4-amino-5-[3-[3-[[2-amino-3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]methoxy]-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[2-[[4-amino-5-[3-[3-[[2-amino-3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]methoxy]-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 89140241) is [[2-[[4-amino-5-[3-[3-[[2-amino-3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]methoxy]-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[2-[[4-amino-5-[3-[3-[[2-amino-3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]methoxy]-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[2-[[4-amino-5-[3-[3-[[2-amino-3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]methoxy]-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is CCCCCNC(=O)C(N)CSSCCC(=O)NCC#Cc1cn(COC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(C)O)c(=O)nc1N.
What is the InChIKey of [[2-[[4-amino-5-[3-[3-[[2-amino-3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]methoxy]-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is ORIZGWBYQQQZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N6O15P3S2/c1-3-4-5-9-27-22(32)18(24)14-49-48-11-8-20(31)26-10-6-7-17-12-29(23(33)28-21(17)25)15-41-19(16(2)30)13-42-46(37,38)44-47(39,40)43-45(34,35)36/h12,16,18-19,30H,3-5,8-11,13-15,24H2,1-2H3,(H,26,31)(H,27,32)(H,37,38)(H,39,40)(H2,25,28,33)(H2,34,35,36).
What are the key properties of [[2-[[4-amino-5-[3-[3-[[2-amino-3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]methoxy]-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[2-[[4-amino-5-[3-[3-[[2-amino-3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]methoxy]-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 798.66 g/mol, XLogP of -0.23, 23 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[4-amino-5-[3-[3-[[2-amino-3-oxo-3-(pentylamino)propyl]disulfanyl]propanoylamino]prop-1-ynyl]-2-oxopyrimidin-1-yl]methoxy]-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 89140241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).