(2S,3S,4R,5R)-5-[2-chloro-6-[[4-[[4-[[4-[[2-chloro-9-[(2R,3R,5S)-5-(ethylcarbamoyl)-3-hydroxyoxolan-2-yl]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C39H51Cl2N17O7 — CID 88576032

About (2S,3S,4R,5R)-5-[2-chloro-6-[[4-[[4-[[4-[[2-chloro-9-[(2R,3R,5S)-5-(ethylcarbamoyl)-3-hydroxyoxolan-2-yl]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-5-[2-chloro-6-[[4-[[4-[[4-[[2-chloro-9-[(2R,3R,5S)-5-(ethylcarbamoyl)-3-hydroxyoxolan-2-yl]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 88576032) has the molecular formula C39H51Cl2N17O7 and a molecular weight of 940.85 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[2-chloro-6-[[4-[[4-[[4-[[2-chloro-9-[(2R,3R,5S)-5-(ethylcarbamoyl)-3-hydroxyoxolan-2-yl]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-5-[2-chloro-6-[[4-[[4-[[4-[[2-chloro-9-[(2R,3R,5S)-5-(ethylcarbamoyl)-3-hydroxyoxolan-2-yl]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• PubChem CID: 88576032
• Molecular Formula: C39H51Cl2N17O7
• Molecular Weight: 940.85 g/mol
• Exact Mass: 939.35
• IUPAC Name: (2S,3S,4R,5R)-5-[2-chloro-6-[[4-[[4-[[4-[[2-chloro-9-[(2R,3R,5S)-5-(ethylcarbamoyl)-3-hydroxyoxolan-2-yl]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• SMILES: CCNC(=O)[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NC4CCC(Nc5ncnc(NC6CCC(Nc7nc(Cl)nc8c7ncn8[C@@H]7O[C@H](C(=O)NCC)[C@@H](O)[C@H]7O)CC6)n5)CC4)nc(Cl)nc32)O1
• InChI: InChI=1S/C39H51Cl2N17O7/c1-3-42-32(62)22-13-21(59)34(64-22)57-15-46-23-28(52-36(40)54-30(23)57)48-17-5-9-19(10-6-17)50-38-44-14-45-39(56-38)51-20-11-7-18(8-12-20)49-29-24-31(55-37(41)53-29)58(16-47-24)35-26(61)25(60)27(65-35)33(63)43-4-2/h14-22,25-27,34-35,59-61H,3-13H2,1-2H3,(H,42,62)(H,43,63)(H,48,52,54)(H,49,53,55)(H2,44,45,50,51,56)/t17?,18?,19?,20?,21-,22+,25+,26-,27+,34-,35-/m1/s1
• InChIKey: QAWDVAFIEYHKRB-LDSGYHLCSA-N
• XLogP: 1.67
• TPSA: 311.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.85
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[2-chloro-6-[[4-[[4-[[4-[[2-chloro-9-[(2R,3R,5S)-5-(ethylcarbamoyl)-3-hydroxyoxolan-2-yl]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The IUPAC name of (2S,3S,4R,5R)-5-[2-chloro-6-[[4-[[4-[[4-[[2-chloro-9-[(2R,3R,5S)-5-(ethylcarbamoyl)-3-hydroxyoxolan-2-yl]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 88576032) is (2S,3S,4R,5R)-5-[2-chloro-6-[[4-[[4-[[4-[[2-chloro-9-[(2R,3R,5S)-5-(ethylcarbamoyl)-3-hydroxyoxolan-2-yl]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

What is the SMILES notation for (2S,3S,4R,5R)-5-[2-chloro-6-[[4-[[4-[[4-[[2-chloro-9-[(2R,3R,5S)-5-(ethylcarbamoyl)-3-hydroxyoxolan-2-yl]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The canonical SMILES for (2S,3S,4R,5R)-5-[2-chloro-6-[[4-[[4-[[4-[[2-chloro-9-[(2R,3R,5S)-5-(ethylcarbamoyl)-3-hydroxyoxolan-2-yl]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NC4CCC(Nc5ncnc(NC6CCC(Nc7nc(Cl)nc8c7ncn8[C@@H]7O[C@H](C(=O)NCC)[C@@H](O)[C@H]7O)CC6)n5)CC4)nc(Cl)nc32)O1.

What is the InChIKey of (2S,3S,4R,5R)-5-[2-chloro-6-[[4-[[4-[[4-[[2-chloro-9-[(2R,3R,5S)-5-(ethylcarbamoyl)-3-hydroxyoxolan-2-yl]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The InChIKey is QAWDVAFIEYHKRB-LDSGYHLCSA-N. The full InChI is InChI=1S/C39H51Cl2N17O7/c1-3-42-32(62)22-13-21(59)34(64-22)57-15-46-23-28(52-36(40)54-30(23)57)48-17-5-9-19(10-6-17)50-38-44-14-45-39(56-38)51-20-11-7-18(8-12-20)49-29-24-31(55-37(41)53-29)58(16-47-24)35-26(61)25(60)27(65-35)33(63)43-4-2/h14-22,25-27,34-35,59-61H,3-13H2,1-2H3,(H,42,62)(H,43,63)(H,48,52,54)(H,49,53,55)(H2,44,45,50,51,56)/t17?,18?,19?,20?,21-,22+,25+,26-,27+,34-,35-/m1/s1.

What are the key properties of (2S,3S,4R,5R)-5-[2-chloro-6-[[4-[[4-[[4-[[2-chloro-9-[(2R,3R,5S)-5-(ethylcarbamoyl)-3-hydroxyoxolan-2-yl]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

(2S,3S,4R,5R)-5-[2-chloro-6-[[4-[[4-[[4-[[2-chloro-9-[(2R,3R,5S)-5-(ethylcarbamoyl)-3-hydroxyoxolan-2-yl]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 940.85 g/mol, XLogP of 1.67, 14 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-5-[2-chloro-6-[[4-[[4-[[4-[[2-chloro-9-[(2R,3R,5S)-5-(ethylcarbamoyl)-3-hydroxyoxolan-2-yl]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 88576032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).