(2S,3S,4R,5R)-N-ethyl-5-[6-[[(3R)-1-[(3R)-3-[[9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide

C45H62N20O9 — CID 24878606

About (2S,3S,4R,5R)-N-ethyl-5-[6-[[(3R)-1-[(3R)-3-[[9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-N-ethyl-5-[6-[[(3R)-1-[(3R)-3-[[9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 24878606) has the molecular formula C45H62N20O9 and a molecular weight of 1027.12 g/mol. Its IUPAC name is (2S,3S,4R,5R)-N-ethyl-5-[6-[[(3R)-1-[(3R)-3-[[9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-N-ethyl-5-[6-[[(3R)-1-[(3R)-3-[[9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
• PubChem CID: 24878606
• Molecular Formula: C45H62N20O9
• Molecular Weight: 1027.12 g/mol
• Exact Mass: 1026.50
• IUPAC Name: (2S,3S,4R,5R)-N-ethyl-5-[6-[[(3R)-1-[(3R)-3-[[9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
• SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCN(C(=O)N5CC[C@@H](Nc6nc(NCCc7cn(C)cn7)nc7c6ncn7[C@@H]6O[C@H](C(=O)NCC)[C@@H](O)[C@H]6O)C5)C4)nc(NCCc4cn(C)cn4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C45H62N20O9/c1-5-46-39(70)33-29(66)31(68)41(73-33)64-21-52-27-35(56-43(58-37(27)64)48-11-7-23-15-60(3)19-50-23)54-25-9-13-62(17-25)45(72)63-14-10-26(18-63)55-36-28-38(59-44(57-36)49-12-8-24-16-61(4)20-51-24)65(22-53-28)42-32(69)30(67)34(74-42)40(71)47-6-2/h15-16,19-22,25-26,29-34,41-42,66-69H,5-14,17-18H2,1-4H3,(H,46,70)(H,47,71)(H2,48,54,56,58)(H2,49,55,57,59)/t25-,26-,29+,30+,31-,32-,33+,34+,41-,42-/m1/s1
• InChIKey: AMYKFBOUAIDHTC-AHYJQJJVSA-N
• XLogP: -1.95
• TPSA: 352.09 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.12
LogP ≤ 5	-1.95
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-N-ethyl-5-[6-[[(3R)-1-[(3R)-3-[[9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?

The IUPAC name of (2S,3S,4R,5R)-N-ethyl-5-[6-[[(3R)-1-[(3R)-3-[[9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide (CID 24878606) is (2S,3S,4R,5R)-N-ethyl-5-[6-[[(3R)-1-[(3R)-3-[[9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide.

What is the SMILES notation for (2S,3S,4R,5R)-N-ethyl-5-[6-[[(3R)-1-[(3R)-3-[[9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?

The canonical SMILES for (2S,3S,4R,5R)-N-ethyl-5-[6-[[(3R)-1-[(3R)-3-[[9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCN(C(=O)N5CC[C@@H](Nc6nc(NCCc7cn(C)cn7)nc7c6ncn7[C@@H]6O[C@H](C(=O)NCC)[C@@H](O)[C@H]6O)C5)C4)nc(NCCc4cn(C)cn4)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4R,5R)-N-ethyl-5-[6-[[(3R)-1-[(3R)-3-[[9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?

The InChIKey is AMYKFBOUAIDHTC-AHYJQJJVSA-N. The full InChI is InChI=1S/C45H62N20O9/c1-5-46-39(70)33-29(66)31(68)41(73-33)64-21-52-27-35(56-43(58-37(27)64)48-11-7-23-15-60(3)19-50-23)54-25-9-13-62(17-25)45(72)63-14-10-26(18-63)55-36-28-38(59-44(57-36)49-12-8-24-16-61(4)20-51-24)65(22-53-28)42-32(69)30(67)34(74-42)40(71)47-6-2/h15-16,19-22,25-26,29-34,41-42,66-69H,5-14,17-18H2,1-4H3,(H,46,70)(H,47,71)(H2,48,54,56,58)(H2,49,55,57,59)/t25-,26-,29+,30+,31-,32-,33+,34+,41-,42-/m1/s1.

What are the key properties of (2S,3S,4R,5R)-N-ethyl-5-[6-[[(3R)-1-[(3R)-3-[[9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?

(2S,3S,4R,5R)-N-ethyl-5-[6-[[(3R)-1-[(3R)-3-[[9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 1027.12 g/mol, XLogP of -1.95, 18 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-N-ethyl-5-[6-[[(3R)-1-[(3R)-3-[[9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 24878606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).