5-[[2-[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]carbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid

C42H51N8O17P3S2 — CID 174035300

IUPAC5-[[2-[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]carbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid
SMILESCC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccc(C(=O)NCC(C)(C)SSCO[C@@H]4C[C@H](n5cnc6c(=O)[nH]c(N)nc65)OC4COP(=O)(O)OP(=O)(O)OP(=O)(O)O)cc3C(=O)O)c-2cc1C
InChIInChI=1S/C42H51N8O17P3S2/c1-7-44-28-14-30-26(11-21(28)3)35(27-12-22(4)29(45-8-2)15-31(27)64-30)24-10-9-23(13-25(24)40(53)54)38(51)46-18-42(5,6)72-71-20-62-32-16-34(50-19-47-36-37(50)48-41(43)49-39(36)52)65-33(32)17-63-69(58,59)67-70(60,61)66-68(55,56)57/h9-15,19,32-34,44H,7-8,16-18,20H2,1-6H3,(H,46,51)(H,53,54)(H,58,59)(H,60,61)(H2,55,56,57)(H3,43,48,49,52)/b45-29+/t32-,33?,34-/m1/s1
InChIKeyYCBIBLIAMCGBDT-IQULTMHCSA-N
MW1096.96 g/mol
LogP6.45
Rot. Bonds21

About 5-[[2-[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]carbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid

5-[[2-[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]carbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid (PubChem CID 174035300) has the molecular formula C42H51N8O17P3S2 and a molecular weight of 1096.96 g/mol. Its IUPAC name is 5-[[2-[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]carbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name5-[[2-[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]carbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid
PubChem CID174035300
Molecular FormulaC42H51N8O17P3S2
Molecular Weight1096.96 g/mol
Exact Mass1096.20
IUPAC Name5-[[2-[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]carbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid
SMILESCC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccc(C(=O)NCC(C)(C)SSCO[C@@H]4C[C@H](n5cnc6c(=O)[nH]c(N)nc65)OC4COP(=O)(O)OP(=O)(O)OP(=O)(O)O)cc3C(=O)O)c-2cc1C
InChIInChI=1S/C42H51N8O17P3S2/c1-7-44-28-14-30-26(11-21(28)3)35(27-12-22(4)29(45-8-2)15-31(27)64-30)24-10-9-23(13-25(24)40(53)54)38(51)46-18-42(5,6)72-71-20-62-32-16-34(50-19-47-36-37(50)48-41(43)49-39(36)52)65-33(32)17-63-69(58,59)67-70(60,61)66-68(55,56)57/h9-15,19,32-34,44H,7-8,16-18,20H2,1-6H3,(H,46,51)(H,53,54)(H,58,59)(H,60,61)(H2,55,56,57)(H3,43,48,49,52)/b45-29+/t32-,33?,34-/m1/s1
InChIKeyYCBIBLIAMCGBDT-IQULTMHCSA-N
XLogP6.45
TPSA371.80 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001096.96
LogP ≤ 56.45
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5-[[2-[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]carbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid with MolForge

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Related Compounds

5-[2-[2-[2-[3-[[2-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxycarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid
CID 174035294
[[(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
2-[3,6-bis(ethylamino)-2,7-dimethyl-3H-xanthen-9-yl]-5-[[2-[[(2R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]carbamoyl]benzoic acid
CID 174035328
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[2-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]ethoxy]ethyl hydrogen phosphate
CID 10153784
[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(ethyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174031329
[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[[1-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 153455746
[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium
CID 176838032
4-[4-[5-[[3-[2-[2-[5-[[3-[2-[2-[5-[[3-[2-[2-[[(E)-3-[4-amino-1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(prop-2-enoxymethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-4-oxobutoxy]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate
CID 176812623
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 170904674
[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 164761343
[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(1R)-1-azidoethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 167672194
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-bromobenzoate
CID 172873701

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]carbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid?
The IUPAC name of 5-[[2-[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]carbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid (CID 174035300) is 5-[[2-[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]carbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid.
What is the SMILES notation for 5-[[2-[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]carbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid?
The canonical SMILES for 5-[[2-[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]carbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid is CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccc(C(=O)NCC(C)(C)SSCO[C@@H]4C[C@H](n5cnc6c(=O)[nH]c(N)nc65)OC4COP(=O)(O)OP(=O)(O)OP(=O)(O)O)cc3C(=O)O)c-2cc1C.
What is the InChIKey of 5-[[2-[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]carbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid?
The InChIKey is YCBIBLIAMCGBDT-IQULTMHCSA-N. The full InChI is InChI=1S/C42H51N8O17P3S2/c1-7-44-28-14-30-26(11-21(28)3)35(27-12-22(4)29(45-8-2)15-31(27)64-30)24-10-9-23(13-25(24)40(53)54)38(51)46-18-42(5,6)72-71-20-62-32-16-34(50-19-47-36-37(50)48-41(43)49-39(36)52)65-33(32)17-63-69(58,59)67-70(60,61)66-68(55,56)57/h9-15,19,32-34,44H,7-8,16-18,20H2,1-6H3,(H,46,51)(H,53,54)(H,58,59)(H,60,61)(H2,55,56,57)(H3,43,48,49,52)/b45-29+/t32-,33?,34-/m1/s1.
What are the key properties of 5-[[2-[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]carbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid?
5-[[2-[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]carbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid has a molecular weight of 1096.96 g/mol, XLogP of 6.45, 21 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]carbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid is sourced from PubChem (CID 174035300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).