tetralithium;[[[5-[4-amino-2-oxo-5-[3-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

C32H49Li4N8O18P3S — CID 171323269

IUPACtetralithium;[[[5-[4-amino-2-oxo-5-[3-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILESNc1nc(=O)n(C2OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])C(O)C2O)cc1C=CCNC(=O)CCCNC(=O)CCCCCNC(=O)CCCCC1SCC2NC(=O)NC21.[Li+].[Li+].[Li+].[Li+]
InChIInChI=1S/C32H53N8O18P3S.4Li/c33-29-19(16-40(32(47)39-29)30-28(45)27(44)21(56-30)17-55-60(51,52)58-61(53,54)57-59(48,49)50)8-6-14-35-25(43)12-7-15-36-23(41)10-2-1-5-13-34-24(42)11-4-3-9-22-26-20(18-62-22)37-31(46)38-26;;;;/h6,8,16,20-22,26-28,30,44-45H,1-5,7,9-15,17-18H2,(H,34,42)(H,35,43)(H,36,41)(H,51,52)(H,53,54)(H2,33,39,47)(H2,37,38,46)(H2,48,49,50);;;;/q;4*+1/p-4
InChIKeyQCMXXLNWTWOSCW-UHFFFAOYSA-J
MW986.53 g/mol
LogP-15.30
Rot. Bonds26

About tetralithium;[[[5-[4-amino-2-oxo-5-[3-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

tetralithium;[[[5-[4-amino-2-oxo-5-[3-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (PubChem CID 171323269) has the molecular formula C32H49Li4N8O18P3S and a molecular weight of 986.53 g/mol. Its IUPAC name is tetralithium;[[[5-[4-amino-2-oxo-5-[3-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

Compound Nametetralithium;[[[5-[4-amino-2-oxo-5-[3-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
PubChem CID171323269
Molecular FormulaC32H49Li4N8O18P3S
Molecular Weight986.53 g/mol
Exact Mass986.27
IUPAC Nametetralithium;[[[5-[4-amino-2-oxo-5-[3-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILESNc1nc(=O)n(C2OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])C(O)C2O)cc1C=CCNC(=O)CCCNC(=O)CCCCCNC(=O)CCCCC1SCC2NC(=O)NC21.[Li+].[Li+].[Li+].[Li+]
InChIInChI=1S/C32H53N8O18P3S.4Li/c33-29-19(16-40(32(47)39-29)30-28(45)27(44)21(56-30)17-55-60(51,52)58-61(53,54)57-59(48,49)50)8-6-14-35-25(43)12-7-15-36-23(41)10-2-1-5-13-34-24(42)11-4-3-9-22-26-20(18-62-22)37-31(46)38-26;;;;/h6,8,16,20-22,26-28,30,44-45H,1-5,7,9-15,17-18H2,(H,34,42)(H,35,43)(H,36,41)(H,51,52)(H,53,54)(H2,33,39,47)(H2,37,38,46)(H2,48,49,50);;;;/q;4*+1/p-4
InChIKeyQCMXXLNWTWOSCW-UHFFFAOYSA-J
XLogP-15.30
TPSA410.17 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds26
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.53
LogP ≤ 5-15.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tetralithium;[[[5-[4-amino-2-oxo-5-[3-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate with MolForge

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Related Compounds

6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[[(E)-3-[4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]hexanamide
CID 89185647
[[[3,4-dihydroxy-5-[5-[3-[4-[6-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]hexanoylamino]butanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171323276
tetralithium;[[[5-[4-amino-5-[3-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]prop-1-enyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171323275
[5-[4-amino-2-oxo-5-[3-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]pyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 172871757
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]propyl]pentanamide
CID 18345951
[[(2R,3R,5R)-5-[5-[3-[6-[6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 136651199
CID 161378198
CID 161378198
[[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoate
CID 135983764
[3,4-dihydroxy-5-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 72968833
2-[2-[2-[2-[2-[2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 175677101
5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentanoyl [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate;triethylazanium
CID 160541528
[[(2R,3R,4R)-4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-3,5-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 162640003

Frequently Asked Questions

What is the IUPAC name of tetralithium;[[[5-[4-amino-2-oxo-5-[3-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The IUPAC name of tetralithium;[[[5-[4-amino-2-oxo-5-[3-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (CID 171323269) is tetralithium;[[[5-[4-amino-2-oxo-5-[3-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.
What is the SMILES notation for tetralithium;[[[5-[4-amino-2-oxo-5-[3-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The canonical SMILES for tetralithium;[[[5-[4-amino-2-oxo-5-[3-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is Nc1nc(=O)n(C2OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])C(O)C2O)cc1C=CCNC(=O)CCCNC(=O)CCCCCNC(=O)CCCCC1SCC2NC(=O)NC21.[Li+].[Li+].[Li+].[Li+].
What is the InChIKey of tetralithium;[[[5-[4-amino-2-oxo-5-[3-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The InChIKey is QCMXXLNWTWOSCW-UHFFFAOYSA-J. The full InChI is InChI=1S/C32H53N8O18P3S.4Li/c33-29-19(16-40(32(47)39-29)30-28(45)27(44)21(56-30)17-55-60(51,52)58-61(53,54)57-59(48,49)50)8-6-14-35-25(43)12-7-15-36-23(41)10-2-1-5-13-34-24(42)11-4-3-9-22-26-20(18-62-22)37-31(46)38-26;;;;/h6,8,16,20-22,26-28,30,44-45H,1-5,7,9-15,17-18H2,(H,34,42)(H,35,43)(H,36,41)(H,51,52)(H,53,54)(H2,33,39,47)(H2,37,38,46)(H2,48,49,50);;;;/q;4*+1/p-4.
What are the key properties of tetralithium;[[[5-[4-amino-2-oxo-5-[3-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
tetralithium;[[[5-[4-amino-2-oxo-5-[3-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate has a molecular weight of 986.53 g/mol, XLogP of -15.30, 26 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tetralithium;[[[5-[4-amino-2-oxo-5-[3-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butanoylamino]prop-1-enyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 171323269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).