1-[(2S,5R,6S)-5-[2,6-bis(2-phenylethynyl)purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;carbanide;1-[(1S,2S,5R)-5-(6-chloro-2-iodopurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;ethynylbenzene;methane;tris(yttrium)

C60H61ClIN8O6Y3-3 — CID 160751434

IUPAC1-[(2S,5R,6S)-5-[2,6-bis(2-phenylethynyl)purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;carbanide;1-[(1S,2S,5R)-5-(6-chloro-2-iodopurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;ethynylbenzene;methane;tris(yttrium)
SMILESC.C#Cc1ccccc1.CC(=O)[C@@]12CC1[C@@H](n1cnc3c(C#Cc4ccccc4)nc(C#Cc4ccccc4)nc31)[C@@H]1OC(C)(C)OC12.CC(=O)[C@@]12CC1[C@@H](n1cnc3c(Cl)nc(I)nc31)C1OC(C)(C)O[C@H]12.[CH3-].[CH3-].[CH3-].[Y].[Y].[Y]
InChIInChI=1S/C32H26N4O3.C16H16ClIN4O3.C8H6.CH4.3CH3.3Y/c1-20(37)32-18-23(32)27(28-29(32)39-31(2,3)38-28)36-19-33-26-24(16-14-21-10-6-4-7-11-21)34-25(35-30(26)36)17-15-22-12-8-5-9-13-22;1-6(23)16-4-7(16)9(10-11(16)25-15(2,3)24-10)22-5-19-8-12(17)20-14(18)21-13(8)22;1-2-8-6-4-3-5-7-8;;;;;;;/h4-13,19,23,27-29H,18H2,1-3H3;5,7,9-11H,4H2,1-3H3;1,3-7H;1H4;3*1H3;;;/q;;;;3*-1;;;/t23?,27-,28+,29?,32+;7?,9-,10?,11-,16+;;;;;;;;/m11......../s1
InChIKeyUFIFIXGSSCHWHQ-NDTRKTQVSA-N
MW1419.27 g/mol
LogP10.70
Rot. Bonds4

About 1-[(2S,5R,6S)-5-[2,6-bis(2-phenylethynyl)purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;carbanide;1-[(1S,2S,5R)-5-(6-chloro-2-iodopurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;ethynylbenzene;methane;tris(yttrium)

1-[(2S,5R,6S)-5-[2,6-bis(2-phenylethynyl)purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;carbanide;1-[(1S,2S,5R)-5-(6-chloro-2-iodopurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;ethynylbenzene;methane;tris(yttrium) (PubChem CID 160751434) has the molecular formula C60H61ClIN8O6Y3-3 and a molecular weight of 1419.27 g/mol. Its IUPAC name is 1-[(2S,5R,6S)-5-[2,6-bis(2-phenylethynyl)purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;carbanide;1-[(1S,2S,5R)-5-(6-chloro-2-iodopurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;ethynylbenzene;methane;tris(yttrium).

Molecular Properties

Compound Name1-[(2S,5R,6S)-5-[2,6-bis(2-phenylethynyl)purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;carbanide;1-[(1S,2S,5R)-5-(6-chloro-2-iodopurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;ethynylbenzene;methane;tris(yttrium)
PubChem CID160751434
Molecular FormulaC60H61ClIN8O6Y3-3
Molecular Weight1419.27 g/mol
Exact Mass1418.06
IUPAC Name1-[(2S,5R,6S)-5-[2,6-bis(2-phenylethynyl)purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;carbanide;1-[(1S,2S,5R)-5-(6-chloro-2-iodopurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;ethynylbenzene;methane;tris(yttrium)
SMILESC.C#Cc1ccccc1.CC(=O)[C@@]12CC1[C@@H](n1cnc3c(C#Cc4ccccc4)nc(C#Cc4ccccc4)nc31)[C@@H]1OC(C)(C)OC12.CC(=O)[C@@]12CC1[C@@H](n1cnc3c(Cl)nc(I)nc31)C1OC(C)(C)O[C@H]12.[CH3-].[CH3-].[CH3-].[Y].[Y].[Y]
InChIInChI=1S/C32H26N4O3.C16H16ClIN4O3.C8H6.CH4.3CH3.3Y/c1-20(37)32-18-23(32)27(28-29(32)39-31(2,3)38-28)36-19-33-26-24(16-14-21-10-6-4-7-11-21)34-25(35-30(26)36)17-15-22-12-8-5-9-13-22;1-6(23)16-4-7(16)9(10-11(16)25-15(2,3)24-10)22-5-19-8-12(17)20-14(18)21-13(8)22;1-2-8-6-4-3-5-7-8;;;;;;;/h4-13,19,23,27-29H,18H2,1-3H3;5,7,9-11H,4H2,1-3H3;1,3-7H;1H4;3*1H3;;;/q;;;;3*-1;;;/t23?,27-,28+,29?,32+;7?,9-,10?,11-,16+;;;;;;;;/m11......../s1
InChIKeyUFIFIXGSSCHWHQ-NDTRKTQVSA-N
XLogP10.70
TPSA158.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001419.27
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(2S,5R,6S)-5-[2,6-bis(2-phenylethynyl)purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;carbanide;1-[(1S,2S,5R)-5-(6-chloro-2-iodopurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;ethynylbenzene;methane;tris(yttrium) with MolForge

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Related Compounds

(1R,4S,5R,6S)-5-(2,6-dichloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylic acid
CID 140567418
(1S,2S,4S,5R,6R)-5-[2-iodo-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylic acid
CID 146409688
6-chloro-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-2-iodopurine
CID 44596478
1-[(1S,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-(2-phenylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone
CID 161260225
(1S,2S,4S,5R,6R)-5-[6-[[2-(3-bromophenyl)cyclopropyl]amino]-2-iodopurin-9-yl]-N,8,8-trimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxamide
CID 140761502
methyl 5-[6-[(3-chlorophenyl)methylamino]-9-[(1S,2R,4R,5S,6R)-8,8-dimethyl-2-(methylcarbamoyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purin-2-yl]pent-4-ynoate
CID 44596365
(1R,4S,5R,6S)-5-(2,6-dichloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carbaldehyde
CID 140665600
(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-[(2-phenylcyclopropyl)amino]-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 118707152
1-[(1S,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-[2-(4-phenylphenyl)ethynyl]purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone
CID 158069242
[(1R,2S,8R)-8-(2-amino-6-chloropurin-9-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
CID 89335815
1-[(1S,3S,4R)-4-[6-(ethylamino)-2-(2-pyrimidin-2-ylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone
CID 158939773
(1R,2R,4R)-4-[2-[2-(3-chlorophenyl)ethynyl]-6-[[(2S)-2-phenylcyclopropyl]amino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 118123338

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R,6S)-5-[2,6-bis(2-phenylethynyl)purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;carbanide;1-[(1S,2S,5R)-5-(6-chloro-2-iodopurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;ethynylbenzene;methane;tris(yttrium)?
The IUPAC name of 1-[(2S,5R,6S)-5-[2,6-bis(2-phenylethynyl)purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;carbanide;1-[(1S,2S,5R)-5-(6-chloro-2-iodopurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;ethynylbenzene;methane;tris(yttrium) (CID 160751434) is 1-[(2S,5R,6S)-5-[2,6-bis(2-phenylethynyl)purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;carbanide;1-[(1S,2S,5R)-5-(6-chloro-2-iodopurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;ethynylbenzene;methane;tris(yttrium).
What is the SMILES notation for 1-[(2S,5R,6S)-5-[2,6-bis(2-phenylethynyl)purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;carbanide;1-[(1S,2S,5R)-5-(6-chloro-2-iodopurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;ethynylbenzene;methane;tris(yttrium)?
The canonical SMILES for 1-[(2S,5R,6S)-5-[2,6-bis(2-phenylethynyl)purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;carbanide;1-[(1S,2S,5R)-5-(6-chloro-2-iodopurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;ethynylbenzene;methane;tris(yttrium) is C.C#Cc1ccccc1.CC(=O)[C@@]12CC1[C@@H](n1cnc3c(C#Cc4ccccc4)nc(C#Cc4ccccc4)nc31)[C@@H]1OC(C)(C)OC12.CC(=O)[C@@]12CC1[C@@H](n1cnc3c(Cl)nc(I)nc31)C1OC(C)(C)O[C@H]12.[CH3-].[CH3-].[CH3-].[Y].[Y].[Y].
What is the InChIKey of 1-[(2S,5R,6S)-5-[2,6-bis(2-phenylethynyl)purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;carbanide;1-[(1S,2S,5R)-5-(6-chloro-2-iodopurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;ethynylbenzene;methane;tris(yttrium)?
The InChIKey is UFIFIXGSSCHWHQ-NDTRKTQVSA-N. The full InChI is InChI=1S/C32H26N4O3.C16H16ClIN4O3.C8H6.CH4.3CH3.3Y/c1-20(37)32-18-23(32)27(28-29(32)39-31(2,3)38-28)36-19-33-26-24(16-14-21-10-6-4-7-11-21)34-25(35-30(26)36)17-15-22-12-8-5-9-13-22;1-6(23)16-4-7(16)9(10-11(16)25-15(2,3)24-10)22-5-19-8-12(17)20-14(18)21-13(8)22;1-2-8-6-4-3-5-7-8;;;;;;;/h4-13,19,23,27-29H,18H2,1-3H3;5,7,9-11H,4H2,1-3H3;1,3-7H;1H4;3*1H3;;;/q;;;;3*-1;;;/t23?,27-,28+,29?,32+;7?,9-,10?,11-,16+;;;;;;;;/m11......../s1.
What are the key properties of 1-[(2S,5R,6S)-5-[2,6-bis(2-phenylethynyl)purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;carbanide;1-[(1S,2S,5R)-5-(6-chloro-2-iodopurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;ethynylbenzene;methane;tris(yttrium)?
1-[(2S,5R,6S)-5-[2,6-bis(2-phenylethynyl)purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;carbanide;1-[(1S,2S,5R)-5-(6-chloro-2-iodopurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;ethynylbenzene;methane;tris(yttrium) has a molecular weight of 1419.27 g/mol, XLogP of 10.70, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R,6S)-5-[2,6-bis(2-phenylethynyl)purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;carbanide;1-[(1S,2S,5R)-5-(6-chloro-2-iodopurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethanone;ethynylbenzene;methane;tris(yttrium) is sourced from PubChem (CID 160751434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).