[(3aS,4R,6R)-4-[6-(1-adamantylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-ethylspiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-(2-hydroxyethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;[(3aS,4R,6R)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate

C106H148N28O23 — CID 158477795

IUPAC[(3aS,4R,6R)-4-[6-(1-adamantylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-ethylspiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-(2-hydroxyethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;[(3aS,4R,6R)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate
SMILESCCNC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)NC45CC6CC(CC(C6)C4)C5)ncnc32)[C@H]2OC3(CCCCC3)OC12.CCNC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)NC4CCCCC4)ncnc32)[C@H]2OC3(CCCCC3)OC12.CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)NC4CCCCC4)ncnc32)[C@H]2OC3(CCCCC3)OC12.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCO)C2OC3(CCCCC3)O[C@@H]21)NC1CCCCC1
InChIInChI=1S/C30H41N7O6.C26H37N7O6.C25H35N7O6.C25H35N7O5/c1-2-31-28(39)40-14-20-22-23(43-30(42-22)6-4-3-5-7-30)26(41-20)37-16-34-21-24(32-15-33-25(21)37)35-27(38)36-29-11-17-8-18(12-29)10-19(9-17)13-29;1-2-27-25(35)36-13-17-19-20(39-26(38-19)11-7-4-8-12-26)23(37-17)33-15-30-18-21(28-14-29-22(18)33)32-24(34)31-16-9-5-3-6-10-16;33-12-11-26-22(34)18-17-19(38-25(37-17)9-5-2-6-10-25)23(36-18)32-14-29-16-20(27-13-28-21(16)32)31-24(35)30-15-7-3-1-4-8-15;1-2-26-22(33)18-17-19(37-25(36-17)11-7-4-8-12-25)23(35-18)32-14-29-16-20(27-13-28-21(16)32)31-24(34)30-15-9-5-3-6-10-15/h15-20,22-23,26H,2-14H2,1H3,(H,31,39)(H2,32,33,35,36,38);14-17,19-20,23H,2-13H2,1H3,(H,27,35)(H2,28,29,31,32,34);13-15,17-19,23,33H,1-12H2,(H,26,34)(H2,27,28,30,31,35);13-15,17-19,23H,2-12H2,1H3,(H,26,33)(H2,27,28,30,31,34)/t17?,18?,19?,20-,22?,23+,26-,29?;17-,19?,20+,23-;2*17?,18-,19-,23+/m1100/s1
InChIKeyHHDLUUYCIWCVPD-UHLNRUETSA-N
MW2182.52 g/mol
LogP11.86
Rot. Bonds23

About [(3aS,4R,6R)-4-[6-(1-adamantylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-ethylspiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-(2-hydroxyethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;[(3aS,4R,6R)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate

[(3aS,4R,6R)-4-[6-(1-adamantylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-ethylspiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-(2-hydroxyethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;[(3aS,4R,6R)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate (PubChem CID 158477795) has the molecular formula C106H148N28O23 and a molecular weight of 2182.52 g/mol. Its IUPAC name is [(3aS,4R,6R)-4-[6-(1-adamantylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-ethylspiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-(2-hydroxyethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;[(3aS,4R,6R)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate.

Molecular Properties

Compound Name[(3aS,4R,6R)-4-[6-(1-adamantylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-ethylspiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-(2-hydroxyethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;[(3aS,4R,6R)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate
PubChem CID158477795
Molecular FormulaC106H148N28O23
Molecular Weight2182.52 g/mol
Exact Mass2181.13
IUPAC Name[(3aS,4R,6R)-4-[6-(1-adamantylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-ethylspiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-(2-hydroxyethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;[(3aS,4R,6R)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate
SMILESCCNC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)NC45CC6CC(CC(C6)C4)C5)ncnc32)[C@H]2OC3(CCCCC3)OC12.CCNC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)NC4CCCCC4)ncnc32)[C@H]2OC3(CCCCC3)OC12.CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)NC4CCCCC4)ncnc32)[C@H]2OC3(CCCCC3)OC12.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCO)C2OC3(CCCCC3)O[C@@H]21)NC1CCCCC1
InChIInChI=1S/C30H41N7O6.C26H37N7O6.C25H35N7O6.C25H35N7O5/c1-2-31-28(39)40-14-20-22-23(43-30(42-22)6-4-3-5-7-30)26(41-20)37-16-34-21-24(32-15-33-25(21)37)35-27(38)36-29-11-17-8-18(12-29)10-19(9-17)13-29;1-2-27-25(35)36-13-17-19-20(39-26(38-19)11-7-4-8-12-26)23(37-17)33-15-30-18-21(28-14-29-22(18)33)32-24(34)31-16-9-5-3-6-10-16;33-12-11-26-22(34)18-17-19(38-25(37-17)9-5-2-6-10-25)23(36-18)32-14-29-16-20(27-13-28-21(16)32)31-24(35)30-15-7-3-1-4-8-15;1-2-26-22(33)18-17-19(37-25(36-17)11-7-4-8-12-25)23(35-18)32-14-29-16-20(27-13-28-21(16)32)31-24(34)30-15-9-5-3-6-10-15/h15-20,22-23,26H,2-14H2,1H3,(H,31,39)(H2,32,33,35,36,38);14-17,19-20,23H,2-13H2,1H3,(H,27,35)(H2,28,29,31,32,34);13-15,17-19,23,33H,1-12H2,(H,26,34)(H2,27,28,30,31,35);13-15,17-19,23H,2-12H2,1H3,(H,26,33)(H2,27,28,30,31,34)/t17?,18?,19?,20-,22?,23+,26-,29?;17-,19?,20+,23-;2*17?,18-,19-,23+/m1100/s1
InChIKeyHHDLUUYCIWCVPD-UHLNRUETSA-N
XLogP11.86
TPSA604.77 Ų
H-Bond Donors13
H-Bond Acceptors39
Rotatable Bonds23
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002182.52
LogP ≤ 511.86
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1039

Analyze [(3aS,4R,6R)-4-[6-(1-adamantylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-ethylspiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-(2-hydroxyethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;[(3aS,4R,6R)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate with MolForge

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Related Compounds

[(4R,6R)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate
CID 70882198
(4R,6S)-4-[6-(cyclohexylamino)purin-9-yl]-N-ethylspiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide
CID 70882161
1-[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]purin-6-yl]-3-cyclohexylurea
CID 46836549
1-[9-[(4R,6S,6aR)-6-acetylspiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]purin-6-yl]-3-cyclohexylurea
CID 59373215
1-(1-adamantyl)-3-[9-[(4'R,6'R)-6'-(hydroxymethyl)spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-4'-yl]purin-6-yl]urea
CID 70882151
(3aR,4R,6S,6aS)-N-ethyl-4-[6-(2-phenylethylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide
CID 46836486
(3aR,4R,6S,6aS)-N-(2-hydroxyethyl)-4-[6-(2-phenylethylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide
CID 46836485
(3aR,4R,6S,6aS)-4-[6-[[4-(cyclopentylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 11273532
(3aR,4R,6S,6aS)-4-[6-(tert-butylcarbamoylamino)purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 10527397
[(3aS,4R,6R)-4-[6-(1-adamantylmethylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methanol
CID 59373252
(3'aR,4'R,6'S,6'aS)-4'-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[1,3-dihydroindene-2,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-carboxylic acid
CID 46836702
(3aR,4R,6S,6aS)-4-[6-(benzylcarbamoylamino)purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 10743378

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R)-4-[6-(1-adamantylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-ethylspiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-(2-hydroxyethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;[(3aS,4R,6R)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate?
The IUPAC name of [(3aS,4R,6R)-4-[6-(1-adamantylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-ethylspiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-(2-hydroxyethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;[(3aS,4R,6R)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate (CID 158477795) is [(3aS,4R,6R)-4-[6-(1-adamantylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-ethylspiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-(2-hydroxyethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;[(3aS,4R,6R)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate.
What is the SMILES notation for [(3aS,4R,6R)-4-[6-(1-adamantylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-ethylspiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-(2-hydroxyethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;[(3aS,4R,6R)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate?
The canonical SMILES for [(3aS,4R,6R)-4-[6-(1-adamantylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-ethylspiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-(2-hydroxyethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;[(3aS,4R,6R)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate is CCNC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)NC45CC6CC(CC(C6)C4)C5)ncnc32)[C@H]2OC3(CCCCC3)OC12.CCNC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)NC4CCCCC4)ncnc32)[C@H]2OC3(CCCCC3)OC12.CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)NC4CCCCC4)ncnc32)[C@H]2OC3(CCCCC3)OC12.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCO)C2OC3(CCCCC3)O[C@@H]21)NC1CCCCC1.
What is the InChIKey of [(3aS,4R,6R)-4-[6-(1-adamantylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-ethylspiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-(2-hydroxyethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;[(3aS,4R,6R)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate?
The InChIKey is HHDLUUYCIWCVPD-UHLNRUETSA-N. The full InChI is InChI=1S/C30H41N7O6.C26H37N7O6.C25H35N7O6.C25H35N7O5/c1-2-31-28(39)40-14-20-22-23(43-30(42-22)6-4-3-5-7-30)26(41-20)37-16-34-21-24(32-15-33-25(21)37)35-27(38)36-29-11-17-8-18(12-29)10-19(9-17)13-29;1-2-27-25(35)36-13-17-19-20(39-26(38-19)11-7-4-8-12-26)23(37-17)33-15-30-18-21(28-14-29-22(18)33)32-24(34)31-16-9-5-3-6-10-16;33-12-11-26-22(34)18-17-19(38-25(37-17)9-5-2-6-10-25)23(36-18)32-14-29-16-20(27-13-28-21(16)32)31-24(35)30-15-7-3-1-4-8-15;1-2-26-22(33)18-17-19(37-25(36-17)11-7-4-8-12-25)23(35-18)32-14-29-16-20(27-13-28-21(16)32)31-24(34)30-15-9-5-3-6-10-15/h15-20,22-23,26H,2-14H2,1H3,(H,31,39)(H2,32,33,35,36,38);14-17,19-20,23H,2-13H2,1H3,(H,27,35)(H2,28,29,31,32,34);13-15,17-19,23,33H,1-12H2,(H,26,34)(H2,27,28,30,31,35);13-15,17-19,23H,2-12H2,1H3,(H,26,33)(H2,27,28,30,31,34)/t17?,18?,19?,20-,22?,23+,26-,29?;17-,19?,20+,23-;2*17?,18-,19-,23+/m1100/s1.
What are the key properties of [(3aS,4R,6R)-4-[6-(1-adamantylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-ethylspiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-(2-hydroxyethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;[(3aS,4R,6R)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate?
[(3aS,4R,6R)-4-[6-(1-adamantylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-ethylspiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-(2-hydroxyethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;[(3aS,4R,6R)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate has a molecular weight of 2182.52 g/mol, XLogP of 11.86, 23 rotatable bonds, 13 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R)-4-[6-(1-adamantylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-ethylspiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;(3aS,4R,6S)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]-N-(2-hydroxyethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide;[(3aS,4R,6R)-4-[6-(cyclohexylcarbamoylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl N-ethylcarbamate is sourced from PubChem (CID 158477795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).