4-(6-aminopurin-9-yl)-2-[[2-[2-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-8-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-(trifluoromethyl)carbazol-3-yl]methyl]carbazol-3-yl]methoxy]-7-methylcarbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol

C72H72F3N21O6 — CID 139448107

IUPAC4-(6-aminopurin-9-yl)-2-[[2-[2-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-8-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-(trifluoromethyl)carbazol-3-yl]methyl]carbazol-3-yl]methoxy]-7-methylcarbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol
SMILESCc1ccc2c3ccc(OCc4ccc5c(c4)c4cccc(Cc6ccc7c(c6)c6ccc(C(F)(F)F)cc6n7CCNCCOCn6cnc7c(N)ncnc76)c4n5CCNCCOCn4cnc5c(N)ncnc54)cc3n(CCNCC3OCC(O)(n4cnc5c(N)ncnc54)C3O)c2c1
InChIInChI=1S/C72H72F3N21O6/c1-42-5-10-48-49-12-9-47(30-58(49)94(56(48)25-42)21-17-81-31-59-64(97)71(98,33-102-59)96-39-90-62-67(78)84-36-87-70(62)96)101-32-44-7-14-55-53(28-44)51-4-2-3-45(63(51)95(55)22-16-80-19-24-100-41-92-38-89-61-66(77)83-35-86-69(61)92)26-43-6-13-54-52(27-43)50-11-8-46(72(73,74)75)29-57(50)93(54)20-15-79-18-23-99-40-91-37-88-60-65(76)82-34-85-68(60)91/h2-14,25,27-30,34-39,59,64,79-81,97-98H,15-24,26,31-33,40-41H2,1H3,(H2,76,82,85)(H2,77,83,86)(H2,78,84,87)
InChIKeyCHHRYMDQWJIMFY-UHFFFAOYSA-N
MW1384.50 g/mol
LogP7.90
Rot. Bonds27

About 4-(6-aminopurin-9-yl)-2-[[2-[2-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-8-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-(trifluoromethyl)carbazol-3-yl]methyl]carbazol-3-yl]methoxy]-7-methylcarbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol

4-(6-aminopurin-9-yl)-2-[[2-[2-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-8-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-(trifluoromethyl)carbazol-3-yl]methyl]carbazol-3-yl]methoxy]-7-methylcarbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol (PubChem CID 139448107) has the molecular formula C72H72F3N21O6 and a molecular weight of 1384.50 g/mol. Its IUPAC name is 4-(6-aminopurin-9-yl)-2-[[2-[2-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-8-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-(trifluoromethyl)carbazol-3-yl]methyl]carbazol-3-yl]methoxy]-7-methylcarbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name4-(6-aminopurin-9-yl)-2-[[2-[2-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-8-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-(trifluoromethyl)carbazol-3-yl]methyl]carbazol-3-yl]methoxy]-7-methylcarbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol
PubChem CID139448107
Molecular FormulaC72H72F3N21O6
Molecular Weight1384.50 g/mol
Exact Mass1383.59
IUPAC Name4-(6-aminopurin-9-yl)-2-[[2-[2-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-8-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-(trifluoromethyl)carbazol-3-yl]methyl]carbazol-3-yl]methoxy]-7-methylcarbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol
SMILESCc1ccc2c3ccc(OCc4ccc5c(c4)c4cccc(Cc6ccc7c(c6)c6ccc(C(F)(F)F)cc6n7CCNCCOCn6cnc7c(N)ncnc76)c4n5CCNCCOCn4cnc5c(N)ncnc54)cc3n(CCNCC3OCC(O)(n4cnc5c(N)ncnc54)C3O)c2c1
InChIInChI=1S/C72H72F3N21O6/c1-42-5-10-48-49-12-9-47(30-58(49)94(56(48)25-42)21-17-81-31-59-64(97)71(98,33-102-59)96-39-90-62-67(78)84-36-87-70(62)96)101-32-44-7-14-55-53(28-44)51-4-2-3-45(63(51)95(55)22-16-80-19-24-100-41-92-38-89-61-66(77)83-35-86-69(61)92)26-43-6-13-54-52(27-43)50-11-8-46(72(73,74)75)29-57(50)93(54)20-15-79-18-23-99-40-91-37-88-60-65(76)82-34-85-68(60)91/h2-14,25,27-30,34-39,59,64,79-81,97-98H,15-24,26,31-33,40-41H2,1H3,(H2,76,82,85)(H2,77,83,86)(H2,78,84,87)
InChIKeyCHHRYMDQWJIMFY-UHFFFAOYSA-N
XLogP7.90
TPSA337.12 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds27
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001384.50
LogP ≤ 57.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(6-aminopurin-9-yl)-2-[[2-[2-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-8-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-(trifluoromethyl)carbazol-3-yl]methyl]carbazol-3-yl]methoxy]-7-methylcarbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(6-aminopurin-9-yl)-2-[[2-[2-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-8-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-(trifluoromethyl)carbazol-3-yl]methyl]carbazol-3-yl]methoxy]-7-methylcarbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol?
The IUPAC name of 4-(6-aminopurin-9-yl)-2-[[2-[2-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-8-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-(trifluoromethyl)carbazol-3-yl]methyl]carbazol-3-yl]methoxy]-7-methylcarbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol (CID 139448107) is 4-(6-aminopurin-9-yl)-2-[[2-[2-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-8-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-(trifluoromethyl)carbazol-3-yl]methyl]carbazol-3-yl]methoxy]-7-methylcarbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol.
What is the SMILES notation for 4-(6-aminopurin-9-yl)-2-[[2-[2-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-8-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-(trifluoromethyl)carbazol-3-yl]methyl]carbazol-3-yl]methoxy]-7-methylcarbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol?
The canonical SMILES for 4-(6-aminopurin-9-yl)-2-[[2-[2-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-8-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-(trifluoromethyl)carbazol-3-yl]methyl]carbazol-3-yl]methoxy]-7-methylcarbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol is Cc1ccc2c3ccc(OCc4ccc5c(c4)c4cccc(Cc6ccc7c(c6)c6ccc(C(F)(F)F)cc6n7CCNCCOCn6cnc7c(N)ncnc76)c4n5CCNCCOCn4cnc5c(N)ncnc54)cc3n(CCNCC3OCC(O)(n4cnc5c(N)ncnc54)C3O)c2c1.
What is the InChIKey of 4-(6-aminopurin-9-yl)-2-[[2-[2-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-8-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-(trifluoromethyl)carbazol-3-yl]methyl]carbazol-3-yl]methoxy]-7-methylcarbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol?
The InChIKey is CHHRYMDQWJIMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H72F3N21O6/c1-42-5-10-48-49-12-9-47(30-58(49)94(56(48)25-42)21-17-81-31-59-64(97)71(98,33-102-59)96-39-90-62-67(78)84-36-87-70(62)96)101-32-44-7-14-55-53(28-44)51-4-2-3-45(63(51)95(55)22-16-80-19-24-100-41-92-38-89-61-66(77)83-35-86-69(61)92)26-43-6-13-54-52(27-43)50-11-8-46(72(73,74)75)29-57(50)93(54)20-15-79-18-23-99-40-91-37-88-60-65(76)82-34-85-68(60)91/h2-14,25,27-30,34-39,59,64,79-81,97-98H,15-24,26,31-33,40-41H2,1H3,(H2,76,82,85)(H2,77,83,86)(H2,78,84,87).
What are the key properties of 4-(6-aminopurin-9-yl)-2-[[2-[2-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-8-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-(trifluoromethyl)carbazol-3-yl]methyl]carbazol-3-yl]methoxy]-7-methylcarbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol?
4-(6-aminopurin-9-yl)-2-[[2-[2-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-8-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-(trifluoromethyl)carbazol-3-yl]methyl]carbazol-3-yl]methoxy]-7-methylcarbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol has a molecular weight of 1384.50 g/mol, XLogP of 7.90, 27 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-aminopurin-9-yl)-2-[[2-[2-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-8-[[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-(trifluoromethyl)carbazol-3-yl]methyl]carbazol-3-yl]methoxy]-7-methylcarbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 139448107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).