2-[6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-4-yl]oxy-4,5-dihydroxy-3-propan-2-yloxyoxane-2-carbonyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate

C39H57N7O14 — CID 170104428

About 2-[6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-4-yl]oxy-4,5-dihydroxy-3-propan-2-yloxyoxane-2-carbonyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate

2-[6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-4-yl]oxy-4,5-dihydroxy-3-propan-2-yloxyoxane-2-carbonyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate (PubChem CID 170104428) has the molecular formula C39H57N7O14 and a molecular weight of 847.92 g/mol. Its IUPAC name is 2-[6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-4-yl]oxy-4,5-dihydroxy-3-propan-2-yloxyoxane-2-carbonyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: 2-[6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-4-yl]oxy-4,5-dihydroxy-3-propan-2-yloxyoxane-2-carbonyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate
• PubChem CID: 170104428
• Molecular Formula: C39H57N7O14
• Molecular Weight: 847.92 g/mol
• Exact Mass: 847.40
• IUPAC Name: 2-[6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-4-yl]oxy-4,5-dihydroxy-3-propan-2-yloxyoxane-2-carbonyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate
• SMILES: CC(=O)NC1C(C(C)C)OC(CO)C(O)C1OC1OC(C(=O)OCCOC(=O)n2ccc3c(N(C)[C@H]4CN(C(=O)CC#N)CC[C@H]4C)ncnc32)C(OC(C)C)C(O)C1O
• InChI: InChI=1S/C39H57N7O14/c1-19(2)31-27(43-22(6)48)32(28(50)25(17-47)58-31)59-38-30(52)29(51)33(57-20(3)4)34(60-38)37(53)55-14-15-56-39(54)46-13-10-23-35(41-18-42-36(23)46)44(7)24-16-45(12-9-21(24)5)26(49)8-11-40/h10,13,18-21,24-25,27-34,38,47,50-52H,8-9,12,14-17H2,1-7H3,(H,43,48)/t21-,24+,25?,27?,28?,29?,30?,31?,32?,33?,34?,38?/m1/s1
• InChIKey: BBSFFGKTOCGRLP-FAIQSYKCSA-N
• XLogP: -0.55
• TPSA: 277.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.92
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-4-yl]oxy-4,5-dihydroxy-3-propan-2-yloxyoxane-2-carbonyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate?

The IUPAC name of 2-[6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-4-yl]oxy-4,5-dihydroxy-3-propan-2-yloxyoxane-2-carbonyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate (CID 170104428) is 2-[6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-4-yl]oxy-4,5-dihydroxy-3-propan-2-yloxyoxane-2-carbonyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate.

What is the SMILES notation for 2-[6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-4-yl]oxy-4,5-dihydroxy-3-propan-2-yloxyoxane-2-carbonyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate?

The canonical SMILES for 2-[6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-4-yl]oxy-4,5-dihydroxy-3-propan-2-yloxyoxane-2-carbonyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate is CC(=O)NC1C(C(C)C)OC(CO)C(O)C1OC1OC(C(=O)OCCOC(=O)n2ccc3c(N(C)[C@H]4CN(C(=O)CC#N)CC[C@H]4C)ncnc32)C(OC(C)C)C(O)C1O.

What is the InChIKey of 2-[6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-4-yl]oxy-4,5-dihydroxy-3-propan-2-yloxyoxane-2-carbonyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate?

The InChIKey is BBSFFGKTOCGRLP-FAIQSYKCSA-N. The full InChI is InChI=1S/C39H57N7O14/c1-19(2)31-27(43-22(6)48)32(28(50)25(17-47)58-31)59-38-30(52)29(51)33(57-20(3)4)34(60-38)37(53)55-14-15-56-39(54)46-13-10-23-35(41-18-42-36(23)46)44(7)24-16-45(12-9-21(24)5)26(49)8-11-40/h10,13,18-21,24-25,27-34,38,47,50-52H,8-9,12,14-17H2,1-7H3,(H,43,48)/t21-,24+,25?,27?,28?,29?,30?,31?,32?,33?,34?,38?/m1/s1.

What are the key properties of 2-[6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-4-yl]oxy-4,5-dihydroxy-3-propan-2-yloxyoxane-2-carbonyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate?

2-[6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-4-yl]oxy-4,5-dihydroxy-3-propan-2-yloxyoxane-2-carbonyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 847.92 g/mol, XLogP of -0.55, 14 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-4-yl]oxy-4,5-dihydroxy-3-propan-2-yloxyoxane-2-carbonyl]oxyethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 170104428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).