methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]oxane-2-carboxylate

C42H53N9O13S — CID 135384989

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=S)N(C)CCN(C)C(=O)n3ccc4c(N(C)[C@H]5CN(C(=O)CC#N)CC[C@H]5C)ncnc43)cc2N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C42H53N9O13S/c1-23-12-15-50(32(55)11-14-43)20-30(23)49(7)37-28-13-16-51(38(28)46-22-45-37)41(57)47(5)17-18-48(6)42(65)59-21-27-9-10-31(29(44)19-27)63-40-36(62-26(4)54)34(61-25(3)53)33(60-24(2)52)35(64-40)39(56)58-8/h9-10,13,16,19,22-23,30,33-36,40H,11-12,15,17-18,20-21,44H2,1-8H3/t23-,30+,33+,34+,35+,36-,40-/m1/s1
InChIKeyNGFOSVFPSDGMCD-GLPVWRINSA-N
MW924.00 g/mol
LogP2.01
Rot. Bonds14

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]oxane-2-carboxylate (PubChem CID 135384989) has the molecular formula C42H53N9O13S and a molecular weight of 924.00 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]oxane-2-carboxylate
PubChem CID135384989
Molecular FormulaC42H53N9O13S
Molecular Weight924.00 g/mol
Exact Mass923.35
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=S)N(C)CCN(C)C(=O)n3ccc4c(N(C)[C@H]5CN(C(=O)CC#N)CC[C@H]5C)ncnc43)cc2N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C42H53N9O13S/c1-23-12-15-50(32(55)11-14-43)20-30(23)49(7)37-28-13-16-51(38(28)46-22-45-37)41(57)47(5)17-18-48(6)42(65)59-21-27-9-10-31(29(44)19-27)63-40-36(62-26(4)54)34(61-25(3)53)33(60-24(2)52)35(64-40)39(56)58-8/h9-10,13,16,19,22-23,30,33-36,40H,11-12,15,17-18,20-21,44H2,1-8H3/t23-,30+,33+,34+,35+,36-,40-/m1/s1
InChIKeyNGFOSVFPSDGMCD-GLPVWRINSA-N
XLogP2.01
TPSA260.51 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.00
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]oxane-2-carboxylate (CID 135384989) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=S)N(C)CCN(C)C(=O)n3ccc4c(N(C)[C@H]5CN(C(=O)CC#N)CC[C@H]5C)ncnc43)cc2N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]oxane-2-carboxylate?
The InChIKey is NGFOSVFPSDGMCD-GLPVWRINSA-N. The full InChI is InChI=1S/C42H53N9O13S/c1-23-12-15-50(32(55)11-14-43)20-30(23)49(7)37-28-13-16-51(38(28)46-22-45-37)41(57)47(5)17-18-48(6)42(65)59-21-27-9-10-31(29(44)19-27)63-40-36(62-26(4)54)34(61-25(3)53)33(60-24(2)52)35(64-40)39(56)58-8/h9-10,13,16,19,22-23,30,33-36,40H,11-12,15,17-18,20-21,44H2,1-8H3/t23-,30+,33+,34+,35+,36-,40-/m1/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]oxane-2-carboxylate has a molecular weight of 924.00 g/mol, XLogP of 2.01, 14 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamothioyl]oxymethyl]phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 135384989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).