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

C26H26F3N7O4 — CID 139447932

IUPAC4-(6-aminopurin-9-yl)-2-[[2-[5-methoxy-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol
SMILESCOc1cccc2c1c1ccc(C(F)(F)F)cc1n2CCNCC1OCC(O)(n2cnc3c(N)ncnc32)C1O
InChIInChI=1S/C26H26F3N7O4/c1-39-18-4-2-3-16-20(18)15-6-5-14(26(27,28)29)9-17(15)35(16)8-7-31-10-19-22(37)25(38,11-40-19)36-13-34-21-23(30)32-12-33-24(21)36/h2-6,9,12-13,19,22,31,37-38H,7-8,10-11H2,1H3,(H2,30,32,33)
InChIKeyFKIFJJRSJDOLAY-UHFFFAOYSA-N
MW557.53 g/mol
LogP2.24
Rot. Bonds7

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

4-(6-aminopurin-9-yl)-2-[[2-[5-methoxy-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol (PubChem CID 139447932) has the molecular formula C26H26F3N7O4 and a molecular weight of 557.53 g/mol. Its IUPAC name is 4-(6-aminopurin-9-yl)-2-[[2-[5-methoxy-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name4-(6-aminopurin-9-yl)-2-[[2-[5-methoxy-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol
PubChem CID139447932
Molecular FormulaC26H26F3N7O4
Molecular Weight557.53 g/mol
Exact Mass557.20
IUPAC Name4-(6-aminopurin-9-yl)-2-[[2-[5-methoxy-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol
SMILESCOc1cccc2c1c1ccc(C(F)(F)F)cc1n2CCNCC1OCC(O)(n2cnc3c(N)ncnc32)C1O
InChIInChI=1S/C26H26F3N7O4/c1-39-18-4-2-3-16-20(18)15-6-5-14(26(27,28)29)9-17(15)35(16)8-7-31-10-19-22(37)25(38,11-40-19)36-13-34-21-23(30)32-12-33-24(21)36/h2-6,9,12-13,19,22,31,37-38H,7-8,10-11H2,1H3,(H2,30,32,33)
InChIKeyFKIFJJRSJDOLAY-UHFFFAOYSA-N
XLogP2.24
TPSA145.50 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.53
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-[5-methoxy-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol?
The IUPAC name of 4-(6-aminopurin-9-yl)-2-[[2-[5-methoxy-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol (CID 139447932) is 4-(6-aminopurin-9-yl)-2-[[2-[5-methoxy-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol.
What is the SMILES notation for 4-(6-aminopurin-9-yl)-2-[[2-[5-methoxy-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol?
The canonical SMILES for 4-(6-aminopurin-9-yl)-2-[[2-[5-methoxy-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol is COc1cccc2c1c1ccc(C(F)(F)F)cc1n2CCNCC1OCC(O)(n2cnc3c(N)ncnc32)C1O.
What is the InChIKey of 4-(6-aminopurin-9-yl)-2-[[2-[5-methoxy-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol?
The InChIKey is FKIFJJRSJDOLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O4/c1-39-18-4-2-3-16-20(18)15-6-5-14(26(27,28)29)9-17(15)35(16)8-7-31-10-19-22(37)25(38,11-40-19)36-13-34-21-23(30)32-12-33-24(21)36/h2-6,9,12-13,19,22,31,37-38H,7-8,10-11H2,1H3,(H2,30,32,33).
What are the key properties of 4-(6-aminopurin-9-yl)-2-[[2-[5-methoxy-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol?
4-(6-aminopurin-9-yl)-2-[[2-[5-methoxy-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol has a molecular weight of 557.53 g/mol, XLogP of 2.24, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-aminopurin-9-yl)-2-[[2-[5-methoxy-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 139447932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).