(3R)-3-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-N-[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide

C47H72N18O9 — CID 24877123

IUPAC(3R)-3-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-N-[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCC(NC(=O)N5CC[C@@H](Nc6nc(N7CC[C@@H](N(C)C)C7)nc7c6ncn7[C@@H]6O[C@H](C(=O)NCC)[C@@H](O)[C@H]6O)C5)CC4)nc(N4CC[C@@H](N(C)C)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C47H72N18O9/c1-7-48-41(70)35-31(66)33(68)43(73-35)64-22-50-29-37(55-45(57-39(29)64)61-17-14-27(20-61)59(3)4)52-24-9-11-25(12-10-24)54-47(72)63-16-13-26(19-63)53-38-30-40(58-46(56-38)62-18-15-28(21-62)60(5)6)65(23-51-30)44-34(69)32(67)36(74-44)42(71)49-8-2/h22-28,31-36,43-44,66-69H,7-21H2,1-6H3,(H,48,70)(H,49,71)(H,54,72)(H,52,55,57)(H,53,56,58)/t24?,25?,26-,27-,28-,31+,32+,33-,34-,35+,36+,43-,44-/m1/s1
InChIKeyPMXJSNPGKMQZIF-UEKXMLBWSA-N
MW1033.21 g/mol
LogP-1.62
Rot. Bonds15

About (3R)-3-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-N-[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide

(3R)-3-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-N-[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide (PubChem CID 24877123) has the molecular formula C47H72N18O9 and a molecular weight of 1033.21 g/mol. Its IUPAC name is (3R)-3-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-N-[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-N-[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
PubChem CID24877123
Molecular FormulaC47H72N18O9
Molecular Weight1033.21 g/mol
Exact Mass1032.57
IUPAC Name(3R)-3-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-N-[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCC(NC(=O)N5CC[C@@H](Nc6nc(N7CC[C@@H](N(C)C)C7)nc7c6ncn7[C@@H]6O[C@H](C(=O)NCC)[C@@H](O)[C@H]6O)C5)CC4)nc(N4CC[C@@H](N(C)C)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C47H72N18O9/c1-7-48-41(70)35-31(66)33(68)43(73-35)64-22-50-29-37(55-45(57-39(29)64)61-17-14-27(20-61)59(3)4)52-24-9-11-25(12-10-24)54-47(72)63-16-13-26(19-63)53-38-30-40(58-46(56-38)62-18-15-28(21-62)60(5)6)65(23-51-30)44-34(69)32(67)36(74-44)42(71)49-8-2/h22-28,31-36,43-44,66-69H,7-21H2,1-6H3,(H,48,70)(H,49,71)(H,54,72)(H,52,55,57)(H,53,56,58)/t24?,25?,26-,27-,28-,31+,32+,33-,34-,35+,36+,43-,44-/m1/s1
InChIKeyPMXJSNPGKMQZIF-UEKXMLBWSA-N
XLogP-1.62
TPSA314.14 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.21
LogP ≤ 5-1.62
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Analyze (3R)-3-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-N-[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide with MolForge

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Related Compounds

(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
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3S)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 11848897
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;hydrochloride
CID 25027673
tert-butyl N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate
CID 66645846
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyrrolidin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;hydrochloride
CID 68964061
(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)-5-(6-amino-2-methylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 58085636
(2R,3R,4S,5R)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[3-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-2-hydroxypropyl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
CID 24878385
(2S,3R,5R)-5-[6-amino-2-(4-methylsulfonylpiperazine-1-carbonyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 71194915
(2R,3R,4S,5R)-5-[6-amino-2-[3-(3,4-dichlorophenoxy)azetidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 25027843
N-[(1S,2R,3S,4R)-4-[6-[[(1S,2S)-2-cyclopentylcyclopentyl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 66630581
N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid
CID 66630922

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-N-[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-3-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-N-[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide (CID 24877123) is (3R)-3-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-N-[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-N-[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-3-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-N-[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCC(NC(=O)N5CC[C@@H](Nc6nc(N7CC[C@@H](N(C)C)C7)nc7c6ncn7[C@@H]6O[C@H](C(=O)NCC)[C@@H](O)[C@H]6O)C5)CC4)nc(N4CC[C@@H](N(C)C)C4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R)-3-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-N-[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide?
The InChIKey is PMXJSNPGKMQZIF-UEKXMLBWSA-N. The full InChI is InChI=1S/C47H72N18O9/c1-7-48-41(70)35-31(66)33(68)43(73-35)64-22-50-29-37(55-45(57-39(29)64)61-17-14-27(20-61)59(3)4)52-24-9-11-25(12-10-24)54-47(72)63-16-13-26(19-63)53-38-30-40(58-46(56-38)62-18-15-28(21-62)60(5)6)65(23-51-30)44-34(69)32(67)36(74-44)42(71)49-8-2/h22-28,31-36,43-44,66-69H,7-21H2,1-6H3,(H,48,70)(H,49,71)(H,54,72)(H,52,55,57)(H,53,56,58)/t24?,25?,26-,27-,28-,31+,32+,33-,34-,35+,36+,43-,44-/m1/s1.
What are the key properties of (3R)-3-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-N-[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide?
(3R)-3-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-N-[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide has a molecular weight of 1033.21 g/mol, XLogP of -1.62, 15 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-N-[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 24877123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).