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

C26H26F3N7O3 — CID 134459921

IUPAC2-(6-aminopurin-9-yl)-5-[[2-[6-methyl-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol
SMILESCc1ccc2c(c1)c1ccc(C(F)(F)F)cc1n2CCNCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C26H26F3N7O3/c1-13-2-5-17-16(8-13)15-4-3-14(26(27,28)29)9-18(15)35(17)7-6-31-10-19-21(37)22(38)25(39-19)36-12-34-20-23(30)32-11-33-24(20)36/h2-5,8-9,11-12,19,21-22,25,31,37-38H,6-7,10H2,1H3,(H2,30,32,33)
InChIKeyPPDNDSSKOUZVHP-UHFFFAOYSA-N
MW541.53 g/mol
LogP2.75
Rot. Bonds6

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

2-(6-aminopurin-9-yl)-5-[[2-[6-methyl-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol (PubChem CID 134459921) has the molecular formula C26H26F3N7O3 and a molecular weight of 541.53 g/mol. Its IUPAC name is 2-(6-aminopurin-9-yl)-5-[[2-[6-methyl-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name2-(6-aminopurin-9-yl)-5-[[2-[6-methyl-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol
PubChem CID134459921
Molecular FormulaC26H26F3N7O3
Molecular Weight541.53 g/mol
Exact Mass541.20
IUPAC Name2-(6-aminopurin-9-yl)-5-[[2-[6-methyl-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol
SMILESCc1ccc2c(c1)c1ccc(C(F)(F)F)cc1n2CCNCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C26H26F3N7O3/c1-13-2-5-17-16(8-13)15-4-3-14(26(27,28)29)9-18(15)35(17)7-6-31-10-19-21(37)22(38)25(39-19)36-12-34-20-23(30)32-11-33-24(20)36/h2-5,8-9,11-12,19,21-22,25,31,37-38H,6-7,10H2,1H3,(H2,30,32,33)
InChIKeyPPDNDSSKOUZVHP-UHFFFAOYSA-N
XLogP2.75
TPSA136.27 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.53
LogP ≤ 52.75
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-[6-methyl-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol?
The IUPAC name of 2-(6-aminopurin-9-yl)-5-[[2-[6-methyl-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol (CID 134459921) is 2-(6-aminopurin-9-yl)-5-[[2-[6-methyl-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol.
What is the SMILES notation for 2-(6-aminopurin-9-yl)-5-[[2-[6-methyl-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol?
The canonical SMILES for 2-(6-aminopurin-9-yl)-5-[[2-[6-methyl-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol is Cc1ccc2c(c1)c1ccc(C(F)(F)F)cc1n2CCNCC1OC(n2cnc3c(N)ncnc32)C(O)C1O.
What is the InChIKey of 2-(6-aminopurin-9-yl)-5-[[2-[6-methyl-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol?
The InChIKey is PPDNDSSKOUZVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O3/c1-13-2-5-17-16(8-13)15-4-3-14(26(27,28)29)9-18(15)35(17)7-6-31-10-19-21(37)22(38)25(39-19)36-12-34-20-23(30)32-11-33-24(20)36/h2-5,8-9,11-12,19,21-22,25,31,37-38H,6-7,10H2,1H3,(H2,30,32,33).
What are the key properties of 2-(6-aminopurin-9-yl)-5-[[2-[6-methyl-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol?
2-(6-aminopurin-9-yl)-5-[[2-[6-methyl-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol has a molecular weight of 541.53 g/mol, XLogP of 2.75, 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-[6-methyl-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 134459921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).