ethyl 2-[6-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]indol-3-yl]-2-oxohex-5-ynoxy]acetate

C23H31N2O16P3 — CID 159514210

IUPACethyl 2-[6-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]indol-3-yl]-2-oxohex-5-ynoxy]acetate
SMILESCCOC(=O)COCC(=O)CCC#Cc1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2cccc(N)c12
InChIInChI=1S/C23H31N2O16P3/c1-2-37-22(28)14-36-12-16(26)7-4-3-6-15-11-25(18-9-5-8-17(24)23(15)18)21-10-19(27)20(39-21)13-38-43(32,33)41-44(34,35)40-42(29,30)31/h5,8-9,11,19-21,27H,2,4,7,10,12-14,24H2,1H3,(H,32,33)(H,34,35)(H2,29,30,31)
InChIKeyMAYXIKNGYLFSEJ-UHFFFAOYSA-N
MW684.42 g/mol
LogP1.50
Rot. Bonds15

About ethyl 2-[6-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]indol-3-yl]-2-oxohex-5-ynoxy]acetate

ethyl 2-[6-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]indol-3-yl]-2-oxohex-5-ynoxy]acetate (PubChem CID 159514210) has the molecular formula C23H31N2O16P3 and a molecular weight of 684.42 g/mol. Its IUPAC name is ethyl 2-[6-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]indol-3-yl]-2-oxohex-5-ynoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]indol-3-yl]-2-oxohex-5-ynoxy]acetate
PubChem CID159514210
Molecular FormulaC23H31N2O16P3
Molecular Weight684.42 g/mol
Exact Mass684.09
IUPAC Nameethyl 2-[6-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]indol-3-yl]-2-oxohex-5-ynoxy]acetate
SMILESCCOC(=O)COCC(=O)CCC#Cc1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2cccc(N)c12
InChIInChI=1S/C23H31N2O16P3/c1-2-37-22(28)14-36-12-16(26)7-4-3-6-15-11-25(18-9-5-8-17(24)23(15)18)21-10-19(27)20(39-21)13-38-43(32,33)41-44(34,35)40-42(29,30)31/h5,8-9,11,19-21,27H,2,4,7,10,12-14,24H2,1H3,(H,32,33)(H,34,35)(H2,29,30,31)
InChIKeyMAYXIKNGYLFSEJ-UHFFFAOYSA-N
XLogP1.50
TPSA272.83 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.42
LogP ≤ 51.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[6-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]indol-3-yl]-2-oxohex-5-ynoxy]acetate with MolForge

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Related Compounds

ethyl 2-[5-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoylamino]oxyacetate
CID 59336639
[[5-(4-amino-5-hex-1-ynyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 146204000
[[(2R,3S,5R)-5-[4-amino-5-[5-(4-azidobutylamino)-5-oxopent-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 102084650
[[(2R,3S,5R)-5-[4-amino-5-[4-(tert-butyldisulfanyl)but-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11285124
[[(2R,5R)-5-(5-hexa-1,5-diynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 88556995
[[5-[4-amino-2-oxo-5-[2-(2,3,4,5,6-pentamethylphenyl)ethynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123641864
[[(2R,5R)-5-(3-amino-5-methyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87534386
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 101453940
[[(2R,3S,5R)-5-[4-amino-5-[3-(4-amino-2-oxopyrimidin-1-yl)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 132599536
2-[[9-amino-10-[[7-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid
CID 158736491
[(2R,3S,5R)-5-[5-(8-aminooct-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 10578106
[[5-[4-amino-5-[2-(4-ethynylphenyl)ethynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 139033227

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]indol-3-yl]-2-oxohex-5-ynoxy]acetate?
The IUPAC name of ethyl 2-[6-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]indol-3-yl]-2-oxohex-5-ynoxy]acetate (CID 159514210) is ethyl 2-[6-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]indol-3-yl]-2-oxohex-5-ynoxy]acetate.
What is the SMILES notation for ethyl 2-[6-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]indol-3-yl]-2-oxohex-5-ynoxy]acetate?
The canonical SMILES for ethyl 2-[6-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]indol-3-yl]-2-oxohex-5-ynoxy]acetate is CCOC(=O)COCC(=O)CCC#Cc1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2cccc(N)c12.
What is the InChIKey of ethyl 2-[6-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]indol-3-yl]-2-oxohex-5-ynoxy]acetate?
The InChIKey is MAYXIKNGYLFSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N2O16P3/c1-2-37-22(28)14-36-12-16(26)7-4-3-6-15-11-25(18-9-5-8-17(24)23(15)18)21-10-19(27)20(39-21)13-38-43(32,33)41-44(34,35)40-42(29,30)31/h5,8-9,11,19-21,27H,2,4,7,10,12-14,24H2,1H3,(H,32,33)(H,34,35)(H2,29,30,31).
What are the key properties of ethyl 2-[6-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]indol-3-yl]-2-oxohex-5-ynoxy]acetate?
ethyl 2-[6-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]indol-3-yl]-2-oxohex-5-ynoxy]acetate has a molecular weight of 684.42 g/mol, XLogP of 1.50, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]indol-3-yl]-2-oxohex-5-ynoxy]acetate is sourced from PubChem (CID 159514210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).