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

C51H71N23O7 — CID 88576076

IUPAC(2S,3S,4R,5R)-N-ethyl-5-[6-[[4-[[4-[[4-[[9-[(2R,3R,5S)-5-(ethylcarbamoyl)-3-hydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NC4CCC(Nc5ncnc(NC6CCC(Nc7nc(NCCc8cn(C)cn8)nc8c7ncn8[C@@H]7O[C@H](C(=O)NCC)[C@@H](O)[C@H]7O)CC6)n5)CC4)nc(NCCc4cn(C)cn4)nc32)O1
InChIInChI=1S/C51H71N23O7/c1-5-52-44(78)34-19-33(75)46(80-34)73-25-60-35-40(66-48(68-42(35)73)54-17-15-31-20-71(3)23-58-31)62-27-7-11-29(12-8-27)64-50-56-22-57-51(70-50)65-30-13-9-28(10-14-30)63-41-36-43(69-49(67-41)55-18-16-32-21-72(4)24-59-32)74(26-61-36)47-38(77)37(76)39(81-47)45(79)53-6-2/h20-30,33-34,37-39,46-47,75-77H,5-19H2,1-4H3,(H,52,78)(H,53,79)(H2,54,62,66,68)(H2,55,63,67,69)(H2,56,57,64,65,70)/t27?,28?,29?,30?,33-,34+,37+,38-,39+,46-,47-/m1/s1
InChIKeyWQMPGORNZJXIIC-VKBBKTQESA-N
MW1118.28 g/mol
LogP1.14
Rot. Bonds22

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

(2S,3S,4R,5R)-N-ethyl-5-[6-[[4-[[4-[[4-[[9-[(2R,3R,5S)-5-(ethylcarbamoyl)-3-hydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 88576076) has the molecular formula C51H71N23O7 and a molecular weight of 1118.28 g/mol. Its IUPAC name is (2S,3S,4R,5R)-N-ethyl-5-[6-[[4-[[4-[[4-[[9-[(2R,3R,5S)-5-(ethylcarbamoyl)-3-hydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]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-[[4-[[4-[[4-[[9-[(2R,3R,5S)-5-(ethylcarbamoyl)-3-hydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID88576076
Molecular FormulaC51H71N23O7
Molecular Weight1118.28 g/mol
Exact Mass1117.59
IUPAC Name(2S,3S,4R,5R)-N-ethyl-5-[6-[[4-[[4-[[4-[[9-[(2R,3R,5S)-5-(ethylcarbamoyl)-3-hydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NC4CCC(Nc5ncnc(NC6CCC(Nc7nc(NCCc8cn(C)cn8)nc8c7ncn8[C@@H]7O[C@H](C(=O)NCC)[C@@H](O)[C@H]7O)CC6)n5)CC4)nc(NCCc4cn(C)cn4)nc32)O1
InChIInChI=1S/C51H71N23O7/c1-5-52-44(78)34-19-33(75)46(80-34)73-25-60-35-40(66-48(68-42(35)73)54-17-15-31-20-71(3)23-58-31)62-27-7-11-29(12-8-27)64-50-56-22-57-51(70-50)65-30-13-9-28(10-14-30)63-41-36-43(69-49(67-41)55-18-16-32-21-72(4)24-59-32)74(26-61-36)47-38(77)37(76)39(81-47)45(79)53-6-2/h20-30,33-34,37-39,46-47,75-77H,5-19H2,1-4H3,(H,52,78)(H,53,79)(H2,54,62,66,68)(H2,55,63,67,69)(H2,56,57,64,65,70)/t27?,28?,29?,30?,33-,34+,37+,38-,39+,46-,47-/m1/s1
InChIKeyWQMPGORNZJXIIC-VKBBKTQESA-N
XLogP1.14
TPSA371.04 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds22
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.28
LogP ≤ 51.14
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

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

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Related Compounds

(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
(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
2-[6-[[4-[[9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-5-methyloxolane-3,4-diol
CID 59343096
3-[4-[2-[[6-amino-9-[(3S,4R)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid
CID 134203485
(2S,3S,4R,5R)-5-[2-(3-aminopropylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 67639912
(2R,3S,4R,5R)-2-ethynyl-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 56625240
(2S,3S,4S,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 7068779
(2S,3S,4R,5S)-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10348834
sodium 3-[4-[2-[[6-amino-9-[5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoate
CID 74083577
(2S,3S,4R,5R)-2-(3-ethyl-1,2-oxazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 11478013
(2S,3S,4R,5R)-5-[2-[2-(diaminomethylideneamino)ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 67639690
N-[(1S,2R,3S,4R)-4-[6-[[(3R)-1-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-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]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
CID 24877821

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-N-ethyl-5-[6-[[4-[[4-[[4-[[9-[(2R,3R,5S)-5-(ethylcarbamoyl)-3-hydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]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-[[4-[[4-[[4-[[9-[(2R,3R,5S)-5-(ethylcarbamoyl)-3-hydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide (CID 88576076) is (2S,3S,4R,5R)-N-ethyl-5-[6-[[4-[[4-[[4-[[9-[(2R,3R,5S)-5-(ethylcarbamoyl)-3-hydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]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-[[4-[[4-[[4-[[9-[(2R,3R,5S)-5-(ethylcarbamoyl)-3-hydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]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-[[4-[[4-[[4-[[9-[(2R,3R,5S)-5-(ethylcarbamoyl)-3-hydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NC4CCC(Nc5ncnc(NC6CCC(Nc7nc(NCCc8cn(C)cn8)nc8c7ncn8[C@@H]7O[C@H](C(=O)NCC)[C@@H](O)[C@H]7O)CC6)n5)CC4)nc(NCCc4cn(C)cn4)nc32)O1.
What is the InChIKey of (2S,3S,4R,5R)-N-ethyl-5-[6-[[4-[[4-[[4-[[9-[(2R,3R,5S)-5-(ethylcarbamoyl)-3-hydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is WQMPGORNZJXIIC-VKBBKTQESA-N. The full InChI is InChI=1S/C51H71N23O7/c1-5-52-44(78)34-19-33(75)46(80-34)73-25-60-35-40(66-48(68-42(35)73)54-17-15-31-20-71(3)23-58-31)62-27-7-11-29(12-8-27)64-50-56-22-57-51(70-50)65-30-13-9-28(10-14-30)63-41-36-43(69-49(67-41)55-18-16-32-21-72(4)24-59-32)74(26-61-36)47-38(77)37(76)39(81-47)45(79)53-6-2/h20-30,33-34,37-39,46-47,75-77H,5-19H2,1-4H3,(H,52,78)(H,53,79)(H2,54,62,66,68)(H2,55,63,67,69)(H2,56,57,64,65,70)/t27?,28?,29?,30?,33-,34+,37+,38-,39+,46-,47-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-N-ethyl-5-[6-[[4-[[4-[[4-[[9-[(2R,3R,5S)-5-(ethylcarbamoyl)-3-hydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R,5R)-N-ethyl-5-[6-[[4-[[4-[[4-[[9-[(2R,3R,5S)-5-(ethylcarbamoyl)-3-hydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 1118.28 g/mol, XLogP of 1.14, 22 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-N-ethyl-5-[6-[[4-[[4-[[4-[[9-[(2R,3R,5S)-5-(ethylcarbamoyl)-3-hydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 88576076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).