(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-N-[2-[2-[2-[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbothioyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxamide

C41H63N9O14S — CID 169021607

About (3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-N-[2-[2-[2-[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbothioyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxamide

(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-N-[2-[2-[2-[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbothioyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxamide (PubChem CID 169021607) has the molecular formula C41H63N9O14S and a molecular weight of 938.07 g/mol. Its IUPAC name is (3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-N-[2-[2-[2-[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbothioyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-N-[2-[2-[2-[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbothioyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxamide
• PubChem CID: 169021607
• Molecular Formula: C41H63N9O14S
• Molecular Weight: 938.07 g/mol
• Exact Mass: 937.42
• IUPAC Name: (3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-N-[2-[2-[2-[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbothioyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxamide
• SMILES: CO[C@@H]1C(C(=O)NCCOCCOCCOCCNC(=S)n2ccc3c(N(C)[C@H]4CN(C(=O)CC#N)CC[C@H]4C)ncnc32)O[C@@H](O[C@@H]2C(NC(C)=O)[C@H](C)OC(CO)[C@H]2O)C(O)[C@H]1O
• InChI: InChI=1S/C41H63N9O14S/c1-23-7-12-49(29(53)6-9-42)20-27(23)48(4)37-26-8-13-50(38(26)46-22-45-37)41(65)44-11-15-60-17-19-61-18-16-59-14-10-43-39(57)36-35(58-5)32(55)33(56)40(64-36)63-34-30(47-25(3)52)24(2)62-28(21-51)31(34)54/h8,13,22-24,27-28,30-36,40,51,54-56H,6-7,10-12,14-21H2,1-5H3,(H,43,57)(H,44,65)(H,47,52)/t23-,24+,27+,28?,30?,31-,32-,33?,34-,35+,36?,40-/m1/s1
• InChIKey: RTLGESANBZYWIE-OOYBDAPQSA-N
• XLogP: -2.60
• TPSA: 293.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.07
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-N-[2-[2-[2-[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbothioyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxamide?

The IUPAC name of (3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-N-[2-[2-[2-[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbothioyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxamide (CID 169021607) is (3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-N-[2-[2-[2-[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbothioyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxamide.

What is the SMILES notation for (3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-N-[2-[2-[2-[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbothioyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxamide?

The canonical SMILES for (3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-N-[2-[2-[2-[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbothioyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxamide is CO[C@@H]1C(C(=O)NCCOCCOCCOCCNC(=S)n2ccc3c(N(C)[C@H]4CN(C(=O)CC#N)CC[C@H]4C)ncnc32)O[C@@H](O[C@@H]2C(NC(C)=O)[C@H](C)OC(CO)[C@H]2O)C(O)[C@H]1O.

What is the InChIKey of (3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-N-[2-[2-[2-[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbothioyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxamide?

The InChIKey is RTLGESANBZYWIE-OOYBDAPQSA-N. The full InChI is InChI=1S/C41H63N9O14S/c1-23-7-12-49(29(53)6-9-42)20-27(23)48(4)37-26-8-13-50(38(26)46-22-45-37)41(65)44-11-15-60-17-19-61-18-16-59-14-10-43-39(57)36-35(58-5)32(55)33(56)40(64-36)63-34-30(47-25(3)52)24(2)62-28(21-51)31(34)54/h8,13,22-24,27-28,30-36,40,51,54-56H,6-7,10-12,14-21H2,1-5H3,(H,43,57)(H,44,65)(H,47,52)/t23-,24+,27+,28?,30?,31-,32-,33?,34-,35+,36?,40-/m1/s1.

What are the key properties of (3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-N-[2-[2-[2-[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbothioyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxamide?

(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-N-[2-[2-[2-[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbothioyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxamide has a molecular weight of 938.07 g/mol, XLogP of -2.60, 21 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-N-[2-[2-[2-[2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbothioyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxamide is sourced from PubChem (CID 169021607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).