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

C25H24F3N7O3 — CID 139447942

IUPAC4-(6-aminopurin-9-yl)-2-[[2-[2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2C1(O)COC(CNCCn2c3ccccc3c3ccc(C(F)(F)F)cc32)C1O
InChIInChI=1S/C25H24F3N7O3/c26-25(27,28)14-5-6-16-15-3-1-2-4-17(15)34(18(16)9-14)8-7-30-10-19-21(36)24(37,11-38-19)35-13-33-20-22(29)31-12-32-23(20)35/h1-6,9,12-13,19,21,30,36-37H,7-8,10-11H2,(H2,29,31,32)
InChIKeyIGRCJLKPXVLCIJ-UHFFFAOYSA-N
MW527.51 g/mol
LogP2.23
Rot. Bonds6

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

4-(6-aminopurin-9-yl)-2-[[2-[2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol (PubChem CID 139447942) has the molecular formula C25H24F3N7O3 and a molecular weight of 527.51 g/mol. Its IUPAC name is 4-(6-aminopurin-9-yl)-2-[[2-[2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name4-(6-aminopurin-9-yl)-2-[[2-[2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol
PubChem CID139447942
Molecular FormulaC25H24F3N7O3
Molecular Weight527.51 g/mol
Exact Mass527.19
IUPAC Name4-(6-aminopurin-9-yl)-2-[[2-[2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2C1(O)COC(CNCCn2c3ccccc3c3ccc(C(F)(F)F)cc32)C1O
InChIInChI=1S/C25H24F3N7O3/c26-25(27,28)14-5-6-16-15-3-1-2-4-17(15)34(18(16)9-14)8-7-30-10-19-21(36)24(37,11-38-19)35-13-33-20-22(29)31-12-32-23(20)35/h1-6,9,12-13,19,21,30,36-37H,7-8,10-11H2,(H2,29,31,32)
InChIKeyIGRCJLKPXVLCIJ-UHFFFAOYSA-N
XLogP2.23
TPSA136.27 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.51
LogP ≤ 52.23
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 4-(6-aminopurin-9-yl)-2-[[2-[2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol?
The IUPAC name of 4-(6-aminopurin-9-yl)-2-[[2-[2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol (CID 139447942) is 4-(6-aminopurin-9-yl)-2-[[2-[2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol.
What is the SMILES notation for 4-(6-aminopurin-9-yl)-2-[[2-[2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol?
The canonical SMILES for 4-(6-aminopurin-9-yl)-2-[[2-[2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol is Nc1ncnc2c1ncn2C1(O)COC(CNCCn2c3ccccc3c3ccc(C(F)(F)F)cc32)C1O.
What is the InChIKey of 4-(6-aminopurin-9-yl)-2-[[2-[2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol?
The InChIKey is IGRCJLKPXVLCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O3/c26-25(27,28)14-5-6-16-15-3-1-2-4-17(15)34(18(16)9-14)8-7-30-10-19-21(36)24(37,11-38-19)35-13-33-20-22(29)31-12-32-23(20)35/h1-6,9,12-13,19,21,30,36-37H,7-8,10-11H2,(H2,29,31,32).
What are the key properties of 4-(6-aminopurin-9-yl)-2-[[2-[2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol?
4-(6-aminopurin-9-yl)-2-[[2-[2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol has a molecular weight of 527.51 g/mol, XLogP of 2.23, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-aminopurin-9-yl)-2-[[2-[2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 139447942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).