tetrakis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid;(2S,3R)-3-formyloxy-2,3-dihydroxypropanoic acid;methanesulfonic acid;sulfuric acid

C77H86Cl4N24O31S2 — CID 158397825

IUPACtetrakis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid;(2S,3R)-3-formyloxy-2,3-dihydroxypropanoic acid;methanesulfonic acid;sulfuric acid
SMILESCN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.CS(=O)(=O)O.O=CO[C@@H](O)[C@H](O)C(=O)O.O=CO[C@H](O)[C@@H](O)C(=O)O.O=S(=O)(O)O
InChIInChI=1S/4C17H17ClN6O3.2C4H6O6.CH4O3S.H2O4S/c4*1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12;2*5-1-10-4(9)2(6)3(7)8;2*1-5(2,3)4/h4*2-5,10,16H,6-9H2,1H3;2*1-2,4,6,9H,(H,7,8);1H3,(H,2,3,4);(H2,1,2,3,4)/t4*16-;2*2-,4-;;/m000010../s1
InChIKeyUAGWFFUFINMMMI-GGPYSOAGSA-N
MW2049.62 g/mol
LogP0.97
Rot. Bonds16

About tetrakis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid;(2S,3R)-3-formyloxy-2,3-dihydroxypropanoic acid;methanesulfonic acid;sulfuric acid

tetrakis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid;(2S,3R)-3-formyloxy-2,3-dihydroxypropanoic acid;methanesulfonic acid;sulfuric acid (PubChem CID 158397825) has the molecular formula C77H86Cl4N24O31S2 and a molecular weight of 2049.62 g/mol. Its IUPAC name is tetrakis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid;(2S,3R)-3-formyloxy-2,3-dihydroxypropanoic acid;methanesulfonic acid;sulfuric acid.

Molecular Properties

Compound Nametetrakis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid;(2S,3R)-3-formyloxy-2,3-dihydroxypropanoic acid;methanesulfonic acid;sulfuric acid
PubChem CID158397825
Molecular FormulaC77H86Cl4N24O31S2
Molecular Weight2049.62 g/mol
Exact Mass2046.41
IUPAC Nametetrakis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid;(2S,3R)-3-formyloxy-2,3-dihydroxypropanoic acid;methanesulfonic acid;sulfuric acid
SMILESCN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.CS(=O)(=O)O.O=CO[C@@H](O)[C@H](O)C(=O)O.O=CO[C@H](O)[C@@H](O)C(=O)O.O=S(=O)(O)O
InChIInChI=1S/4C17H17ClN6O3.2C4H6O6.CH4O3S.H2O4S/c4*1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12;2*5-1-10-4(9)2(6)3(7)8;2*1-5(2,3)4/h4*2-5,10,16H,6-9H2,1H3;2*1-2,4,6,9H,(H,7,8);1H3,(H,2,3,4);(H2,1,2,3,4)/t4*16-;2*2-,4-;;/m000010../s1
InChIKeyUAGWFFUFINMMMI-GGPYSOAGSA-N
XLogP0.97
TPSA704.13 Ų
H-Bond Donors9
H-Bond Acceptors42
Rotatable Bonds16
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002049.62
LogP ≤ 50.97
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid;(2S,3R)-3-formyloxy-2,3-dihydroxypropanoic acid;methanesulfonic acid;sulfuric acid?
The IUPAC name of tetrakis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid;(2S,3R)-3-formyloxy-2,3-dihydroxypropanoic acid;methanesulfonic acid;sulfuric acid (CID 158397825) is tetrakis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid;(2S,3R)-3-formyloxy-2,3-dihydroxypropanoic acid;methanesulfonic acid;sulfuric acid.
What is the SMILES notation for tetrakis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid;(2S,3R)-3-formyloxy-2,3-dihydroxypropanoic acid;methanesulfonic acid;sulfuric acid?
The canonical SMILES for tetrakis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid;(2S,3R)-3-formyloxy-2,3-dihydroxypropanoic acid;methanesulfonic acid;sulfuric acid is CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.CS(=O)(=O)O.O=CO[C@@H](O)[C@H](O)C(=O)O.O=CO[C@H](O)[C@@H](O)C(=O)O.O=S(=O)(O)O.
What is the InChIKey of tetrakis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid;(2S,3R)-3-formyloxy-2,3-dihydroxypropanoic acid;methanesulfonic acid;sulfuric acid?
The InChIKey is UAGWFFUFINMMMI-GGPYSOAGSA-N. The full InChI is InChI=1S/4C17H17ClN6O3.2C4H6O6.CH4O3S.H2O4S/c4*1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12;2*5-1-10-4(9)2(6)3(7)8;2*1-5(2,3)4/h4*2-5,10,16H,6-9H2,1H3;2*1-2,4,6,9H,(H,7,8);1H3,(H,2,3,4);(H2,1,2,3,4)/t4*16-;2*2-,4-;;/m000010../s1.
What are the key properties of tetrakis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid;(2S,3R)-3-formyloxy-2,3-dihydroxypropanoic acid;methanesulfonic acid;sulfuric acid?
tetrakis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid;(2S,3R)-3-formyloxy-2,3-dihydroxypropanoic acid;methanesulfonic acid;sulfuric acid has a molecular weight of 2049.62 g/mol, XLogP of 0.97, 16 rotatable bonds, 9 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis([(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate);(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid;(2S,3R)-3-formyloxy-2,3-dihydroxypropanoic acid;methanesulfonic acid;sulfuric acid is sourced from PubChem (CID 158397825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).