(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[2-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]spiro[2.3]hexan-5-yl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol

C30H37F3N8O3 — CID 144721389

IUPAC(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[2-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]spiro[2.3]hexan-5-yl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol
SMILESCC(C)(C)c1ccc2nc(CC3CC34CC(N(C[C@H]3O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]3O)CC(F)(F)F)C4)[nH]c2c1
InChIInChI=1S/C30H37F3N8O3/c1-28(2,3)15-4-5-18-19(6-15)39-21(38-18)7-16-8-29(16)9-17(10-29)40(12-30(31,32)33)11-20-23(42)24(43)27(44-20)41-14-37-22-25(34)35-13-36-26(22)41/h4-6,13-14,16-17,20,23-24,27,42-43H,7-12H2,1-3H3,(H,38,39)(H2,34,35,36)/t16?,17?,20-,23-,24-,27-,29?/m1/s1
InChIKeyUZTVOXIHHZDTHB-SBJGUGFISA-N
MW614.67 g/mol
LogP3.48
Rot. Bonds7

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[2-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]spiro[2.3]hexan-5-yl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[2-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]spiro[2.3]hexan-5-yl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol (PubChem CID 144721389) has the molecular formula C30H37F3N8O3 and a molecular weight of 614.67 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[2-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]spiro[2.3]hexan-5-yl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[2-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]spiro[2.3]hexan-5-yl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol
PubChem CID144721389
Molecular FormulaC30H37F3N8O3
Molecular Weight614.67 g/mol
Exact Mass614.29
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[2-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]spiro[2.3]hexan-5-yl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol
SMILESCC(C)(C)c1ccc2nc(CC3CC34CC(N(C[C@H]3O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]3O)CC(F)(F)F)C4)[nH]c2c1
InChIInChI=1S/C30H37F3N8O3/c1-28(2,3)15-4-5-18-19(6-15)39-21(38-18)7-16-8-29(16)9-17(10-29)40(12-30(31,32)33)11-20-23(42)24(43)27(44-20)41-14-37-22-25(34)35-13-36-26(22)41/h4-6,13-14,16-17,20,23-24,27,42-43H,7-12H2,1-3H3,(H,38,39)(H2,34,35,36)/t16?,17?,20-,23-,24-,27-,29?/m1/s1
InChIKeyUZTVOXIHHZDTHB-SBJGUGFISA-N
XLogP3.48
TPSA151.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.67
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[2-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]spiro[2.3]hexan-5-yl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol with MolForge

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Related Compounds

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5'-[(3-{[(4-Tert-Butylphenyl)carbamoyl]amino}propyl)(Methyl)amino]-5'-Deoxyadenosine
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(2S,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
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CID 67988955
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylazanium
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7-[5-Deoxy-5-[[cis3-[2-[6-(1,1-dimethylEthyl)-1Hbenzimidazol-2-yl]Ethyl-]cyclobutyl](1-methylEthyl)amino]-|A-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
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(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
CID 67774016
7-[5-Deoxy-5-[[trans3-[2-[6-(1,1-dimethylEthyl)-1Hbenzimidazol-2-yl]Ethyl-]cyclobutyl]methyl-amino]-|A-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 67776206

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[2-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]spiro[2.3]hexan-5-yl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[2-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]spiro[2.3]hexan-5-yl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol (CID 144721389) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[2-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]spiro[2.3]hexan-5-yl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[2-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]spiro[2.3]hexan-5-yl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[2-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]spiro[2.3]hexan-5-yl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol is CC(C)(C)c1ccc2nc(CC3CC34CC(N(C[C@H]3O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]3O)CC(F)(F)F)C4)[nH]c2c1.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[2-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]spiro[2.3]hexan-5-yl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol?
The InChIKey is UZTVOXIHHZDTHB-SBJGUGFISA-N. The full InChI is InChI=1S/C30H37F3N8O3/c1-28(2,3)15-4-5-18-19(6-15)39-21(38-18)7-16-8-29(16)9-17(10-29)40(12-30(31,32)33)11-20-23(42)24(43)27(44-20)41-14-37-22-25(34)35-13-36-26(22)41/h4-6,13-14,16-17,20,23-24,27,42-43H,7-12H2,1-3H3,(H,38,39)(H2,34,35,36)/t16?,17?,20-,23-,24-,27-,29?/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[2-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]spiro[2.3]hexan-5-yl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[2-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]spiro[2.3]hexan-5-yl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol has a molecular weight of 614.67 g/mol, XLogP of 3.48, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[2-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]spiro[2.3]hexan-5-yl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 144721389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).