2-(6-aminopurin-9-yl)-5-[[2-[2-tert-butyl-7-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol

C29H32F3N7O3 — CID 134460180

IUPAC2-(6-aminopurin-9-yl)-5-[[2-[2-tert-butyl-7-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol
SMILESCC(C)(C)c1ccc2c3ccc(C(F)(F)F)cc3n(CCNCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)c2c1
InChIInChI=1S/C29H32F3N7O3/c1-28(2,3)15-4-6-17-18-7-5-16(29(30,31)32)11-20(18)38(19(17)10-15)9-8-34-12-21-23(40)24(41)27(42-21)39-14-37-22-25(33)35-13-36-26(22)39/h4-7,10-11,13-14,21,23-24,27,34,40-41H,8-9,12H2,1-3H3,(H2,33,35,36)
InChIKeyKZCLXJIBVHCEDH-UHFFFAOYSA-N
MW583.62 g/mol
LogP3.74
Rot. Bonds6

About 2-(6-aminopurin-9-yl)-5-[[2-[2-tert-butyl-7-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol

2-(6-aminopurin-9-yl)-5-[[2-[2-tert-butyl-7-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol (PubChem CID 134460180) has the molecular formula C29H32F3N7O3 and a molecular weight of 583.62 g/mol. Its IUPAC name is 2-(6-aminopurin-9-yl)-5-[[2-[2-tert-butyl-7-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name2-(6-aminopurin-9-yl)-5-[[2-[2-tert-butyl-7-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol
PubChem CID134460180
Molecular FormulaC29H32F3N7O3
Molecular Weight583.62 g/mol
Exact Mass583.25
IUPAC Name2-(6-aminopurin-9-yl)-5-[[2-[2-tert-butyl-7-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol
SMILESCC(C)(C)c1ccc2c3ccc(C(F)(F)F)cc3n(CCNCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)c2c1
InChIInChI=1S/C29H32F3N7O3/c1-28(2,3)15-4-6-17-18-7-5-16(29(30,31)32)11-20(18)38(19(17)10-15)9-8-34-12-21-23(40)24(41)27(42-21)39-14-37-22-25(33)35-13-36-26(22)39/h4-7,10-11,13-14,21,23-24,27,34,40-41H,8-9,12H2,1-3H3,(H2,33,35,36)
InChIKeyKZCLXJIBVHCEDH-UHFFFAOYSA-N
XLogP3.74
TPSA136.27 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.62
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-aminopurin-9-yl)-5-[[2-[2-tert-butyl-7-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol?
The IUPAC name of 2-(6-aminopurin-9-yl)-5-[[2-[2-tert-butyl-7-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol (CID 134460180) is 2-(6-aminopurin-9-yl)-5-[[2-[2-tert-butyl-7-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol.
What is the SMILES notation for 2-(6-aminopurin-9-yl)-5-[[2-[2-tert-butyl-7-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol?
The canonical SMILES for 2-(6-aminopurin-9-yl)-5-[[2-[2-tert-butyl-7-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol is CC(C)(C)c1ccc2c3ccc(C(F)(F)F)cc3n(CCNCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)c2c1.
What is the InChIKey of 2-(6-aminopurin-9-yl)-5-[[2-[2-tert-butyl-7-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol?
The InChIKey is KZCLXJIBVHCEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O3/c1-28(2,3)15-4-6-17-18-7-5-16(29(30,31)32)11-20(18)38(19(17)10-15)9-8-34-12-21-23(40)24(41)27(42-21)39-14-37-22-25(33)35-13-36-26(22)39/h4-7,10-11,13-14,21,23-24,27,34,40-41H,8-9,12H2,1-3H3,(H2,33,35,36).
What are the key properties of 2-(6-aminopurin-9-yl)-5-[[2-[2-tert-butyl-7-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol?
2-(6-aminopurin-9-yl)-5-[[2-[2-tert-butyl-7-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol has a molecular weight of 583.62 g/mol, XLogP of 3.74, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminopurin-9-yl)-5-[[2-[2-tert-butyl-7-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 134460180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).