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

C26H26F3N7O4 — CID 134460178

IUPAC2-(6-aminopurin-9-yl)-5-[[2-[5-methoxy-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol
SMILESCOc1cccc2c1c1ccc(C(F)(F)F)cc1n2CCNCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C26H26F3N7O4/c1-39-17-4-2-3-15-19(17)14-6-5-13(26(27,28)29)9-16(14)35(15)8-7-31-10-18-21(37)22(38)25(40-18)36-12-34-20-23(30)32-11-33-24(20)36/h2-6,9,11-12,18,21-22,25,31,37-38H,7-8,10H2,1H3,(H2,30,32,33)
InChIKeyKTHQSRZOLPZSNC-UHFFFAOYSA-N
MW557.53 g/mol
LogP2.45
Rot. Bonds7

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

2-(6-aminopurin-9-yl)-5-[[2-[5-methoxy-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol (PubChem CID 134460178) has the molecular formula C26H26F3N7O4 and a molecular weight of 557.53 g/mol. Its IUPAC name is 2-(6-aminopurin-9-yl)-5-[[2-[5-methoxy-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name2-(6-aminopurin-9-yl)-5-[[2-[5-methoxy-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol
PubChem CID134460178
Molecular FormulaC26H26F3N7O4
Molecular Weight557.53 g/mol
Exact Mass557.20
IUPAC Name2-(6-aminopurin-9-yl)-5-[[2-[5-methoxy-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol
SMILESCOc1cccc2c1c1ccc(C(F)(F)F)cc1n2CCNCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C26H26F3N7O4/c1-39-17-4-2-3-15-19(17)14-6-5-13(26(27,28)29)9-16(14)35(15)8-7-31-10-18-21(37)22(38)25(40-18)36-12-34-20-23(30)32-11-33-24(20)36/h2-6,9,11-12,18,21-22,25,31,37-38H,7-8,10H2,1H3,(H2,30,32,33)
InChIKeyKTHQSRZOLPZSNC-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
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 2-(6-aminopurin-9-yl)-5-[[2-[5-methoxy-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol?
The IUPAC name of 2-(6-aminopurin-9-yl)-5-[[2-[5-methoxy-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol (CID 134460178) is 2-(6-aminopurin-9-yl)-5-[[2-[5-methoxy-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol.
What is the SMILES notation for 2-(6-aminopurin-9-yl)-5-[[2-[5-methoxy-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol?
The canonical SMILES for 2-(6-aminopurin-9-yl)-5-[[2-[5-methoxy-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol is COc1cccc2c1c1ccc(C(F)(F)F)cc1n2CCNCC1OC(n2cnc3c(N)ncnc32)C(O)C1O.
What is the InChIKey of 2-(6-aminopurin-9-yl)-5-[[2-[5-methoxy-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol?
The InChIKey is KTHQSRZOLPZSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O4/c1-39-17-4-2-3-15-19(17)14-6-5-13(26(27,28)29)9-16(14)35(15)8-7-31-10-18-21(37)22(38)25(40-18)36-12-34-20-23(30)32-11-33-24(20)36/h2-6,9,11-12,18,21-22,25,31,37-38H,7-8,10H2,1H3,(H2,30,32,33).
What are the key properties of 2-(6-aminopurin-9-yl)-5-[[2-[5-methoxy-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol?
2-(6-aminopurin-9-yl)-5-[[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 2.45, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminopurin-9-yl)-5-[[2-[5-methoxy-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 134460178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).