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

C29H32F3N7O3 — CID 139447938

IUPAC4-(6-aminopurin-9-yl)-2-[[2-[2-tert-butyl-7-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol
SMILESCC(C)(C)c1ccc2c3ccc(C(F)(F)F)cc3n(CCNCC3OCC(O)(n4cnc5c(N)ncnc54)C3O)c2c1
InChIInChI=1S/C29H32F3N7O3/c1-27(2,3)16-4-6-18-19-7-5-17(29(30,31)32)11-21(19)38(20(18)10-16)9-8-34-12-22-24(40)28(41,13-42-22)39-15-37-23-25(33)35-14-36-26(23)39/h4-7,10-11,14-15,22,24,34,40-41H,8-9,12-13H2,1-3H3,(H2,33,35,36)
InChIKeyMTVNWLXQOXQBHY-UHFFFAOYSA-N
MW583.62 g/mol
LogP3.53
Rot. Bonds6

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

4-(6-aminopurin-9-yl)-2-[[2-[2-tert-butyl-7-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol (PubChem CID 139447938) has the molecular formula C29H32F3N7O3 and a molecular weight of 583.62 g/mol. Its IUPAC name is 4-(6-aminopurin-9-yl)-2-[[2-[2-tert-butyl-7-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name4-(6-aminopurin-9-yl)-2-[[2-[2-tert-butyl-7-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol
PubChem CID139447938
Molecular FormulaC29H32F3N7O3
Molecular Weight583.62 g/mol
Exact Mass583.25
IUPAC Name4-(6-aminopurin-9-yl)-2-[[2-[2-tert-butyl-7-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol
SMILESCC(C)(C)c1ccc2c3ccc(C(F)(F)F)cc3n(CCNCC3OCC(O)(n4cnc5c(N)ncnc54)C3O)c2c1
InChIInChI=1S/C29H32F3N7O3/c1-27(2,3)16-4-6-18-19-7-5-17(29(30,31)32)11-21(19)38(20(18)10-16)9-8-34-12-22-24(40)28(41,13-42-22)39-15-37-23-25(33)35-14-36-26(23)39/h4-7,10-11,14-15,22,24,34,40-41H,8-9,12-13H2,1-3H3,(H2,33,35,36)
InChIKeyMTVNWLXQOXQBHY-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
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-tert-butyl-7-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol?
The IUPAC name of 4-(6-aminopurin-9-yl)-2-[[2-[2-tert-butyl-7-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol (CID 139447938) is 4-(6-aminopurin-9-yl)-2-[[2-[2-tert-butyl-7-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol.
What is the SMILES notation for 4-(6-aminopurin-9-yl)-2-[[2-[2-tert-butyl-7-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol?
The canonical SMILES for 4-(6-aminopurin-9-yl)-2-[[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(CCNCC3OCC(O)(n4cnc5c(N)ncnc54)C3O)c2c1.
What is the InChIKey of 4-(6-aminopurin-9-yl)-2-[[2-[2-tert-butyl-7-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol?
The InChIKey is MTVNWLXQOXQBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O3/c1-27(2,3)16-4-6-18-19-7-5-17(29(30,31)32)11-21(19)38(20(18)10-16)9-8-34-12-22-24(40)28(41,13-42-22)39-15-37-23-25(33)35-14-36-26(23)39/h4-7,10-11,14-15,22,24,34,40-41H,8-9,12-13H2,1-3H3,(H2,33,35,36).
What are the key properties of 4-(6-aminopurin-9-yl)-2-[[2-[2-tert-butyl-7-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol?
4-(6-aminopurin-9-yl)-2-[[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 3.53, 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-tert-butyl-7-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 139447938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).