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

C42H54N5O18P3S2 — CID 174035328

IUPAC2-[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
SMILESCCNc1cc2c(cc1C)C(c1ccc(C(=O)NCC(C)(C)SSCOC3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)OP(=O)(O)OP(=O)(O)O)cc1C(=O)O)=C1C=C(C)C(NCC)C=C1O2
InChIInChI=1S/C42H54N5O18P3S2/c1-8-43-30-15-32-28(12-22(30)3)37(29-13-23(4)31(44-9-2)16-33(29)62-32)26-11-10-25(14-27(26)40(50)51)39(49)45-20-42(6,7)70-69-21-60-34-17-36(47-18-24(5)38(48)46-41(47)52)63-35(34)19-61-67(56,57)65-68(58,59)64-66(53,54)55/h10-16,18,30,34-36,43-44H,8-9,17,19-21H2,1-7H3,(H,45,49)(H,50,51)(H,56,57)(H,58,59)(H,46,48,52)(H2,53,54,55)/t30?,34?,35-,36-/m1/s1
InChIKeyDGTKJYMLFIJMMO-WZIHSKCCSA-N
MW1073.97 g/mol
LogP5.86
Rot. Bonds22

About 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

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 (PubChem CID 174035328) has the molecular formula C42H54N5O18P3S2 and a molecular weight of 1073.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID174035328
Molecular FormulaC42H54N5O18P3S2
Molecular Weight1073.97 g/mol
Exact Mass1073.21
IUPAC Name2-[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
SMILESCCNc1cc2c(cc1C)C(c1ccc(C(=O)NCC(C)(C)SSCOC3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)OP(=O)(O)OP(=O)(O)O)cc1C(=O)O)=C1C=C(C)C(NCC)C=C1O2
InChIInChI=1S/C42H54N5O18P3S2/c1-8-43-30-15-32-28(12-22(30)3)37(29-13-23(4)31(44-9-2)16-33(29)62-32)26-11-10-25(14-27(26)40(50)51)39(49)45-20-42(6,7)70-69-21-60-34-17-36(47-18-24(5)38(48)46-41(47)52)63-35(34)19-61-67(56,57)65-68(58,59)64-66(53,54)55/h10-16,18,30,34-36,43-44H,8-9,17,19-21H2,1-7H3,(H,45,49)(H,50,51)(H,56,57)(H,58,59)(H,46,48,52)(H2,53,54,55)/t30?,34?,35-,36-/m1/s1
InChIKeyDGTKJYMLFIJMMO-WZIHSKCCSA-N
XLogP5.86
TPSA332.83 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001073.97
LogP ≤ 55.86
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

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'}

Analyze 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 with MolForge

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Related Compounds

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
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
[hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[[[2-methyl-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 147088455
[[(2R,5R)-3-[[[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbutan-2-yl]disulfanyl]methoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 147825496
[[(3R,5R)-3-(azidomethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129190829
[[(2R,5R)-3-[(1R)-1-azido-1-fluoroethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 158611182
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo(1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 169494030
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;methane
CID 159476288
[hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 164761341
[(3R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[1-(tert-butyldisulfanyl)ethyl]benzoate
CID 174194954
[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 92974145
[[(2R,5R)-3-[azido(cyclopropyl)methoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174047008

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNc1cc2c(cc1C)C(c1ccc(C(=O)NCC(C)(C)SSCOC3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)OP(=O)(O)OP(=O)(O)O)cc1C(=O)O)=C1C=C(C)C(NCC)C=C1O2.
What is the InChIKey of 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?
The InChIKey is DGTKJYMLFIJMMO-WZIHSKCCSA-N. The full InChI is InChI=1S/C42H54N5O18P3S2/c1-8-43-30-15-32-28(12-22(30)3)37(29-13-23(4)31(44-9-2)16-33(29)62-32)26-11-10-25(14-27(26)40(50)51)39(49)45-20-42(6,7)70-69-21-60-34-17-36(47-18-24(5)38(48)46-41(47)52)63-35(34)19-61-67(56,57)65-68(58,59)64-66(53,54)55/h10-16,18,30,34-36,43-44H,8-9,17,19-21H2,1-7H3,(H,45,49)(H,50,51)(H,56,57)(H,58,59)(H,46,48,52)(H2,53,54,55)/t30?,34?,35-,36-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1073.97 g/mol, XLogP of 5.86, 22 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174035328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).