2-amino-8-[[(3S,6S)-13-oxa-4,20-diazatetracyclo[12.2.2.23,6.18,12]henicosa-1(16),8(19),9,11,14,17-hexaen-11-yl]oxy]-1,7-dihydropurin-6-one

C23H23N7O3 — CID 169492289

IUPAC2-amino-8-[[(3S,6S)-13-oxa-4,20-diazatetracyclo[12.2.2.23,6.18,12]henicosa-1(16),8(19),9,11,14,17-hexaen-11-yl]oxy]-1,7-dihydropurin-6-one
SMILESNc1nc2nc(Oc3ccc4cc3Oc3ccc(cc3)C[C@H]3CN[C@H](CN3)C4)[nH]c2c(=O)[nH]1
InChIInChI=1S/C23H23N7O3/c24-22-28-20-19(21(31)30-22)27-23(29-20)33-17-6-3-13-8-15-11-25-14(10-26-15)7-12-1-4-16(5-2-12)32-18(17)9-13/h1-6,9,14-15,25-26H,7-8,10-11H2,(H4,24,27,28,29,30,31)/t14-,15-/m0/s1
InChIKeyIBOGMHPJDKMKDZ-GJZGRUSLSA-N
MW445.48 g/mol
LogP1.84
Rot. Bonds2

About 2-amino-8-[[(3S,6S)-13-oxa-4,20-diazatetracyclo[12.2.2.23,6.18,12]henicosa-1(16),8(19),9,11,14,17-hexaen-11-yl]oxy]-1,7-dihydropurin-6-one

2-amino-8-[[(3S,6S)-13-oxa-4,20-diazatetracyclo[12.2.2.23,6.18,12]henicosa-1(16),8(19),9,11,14,17-hexaen-11-yl]oxy]-1,7-dihydropurin-6-one (PubChem CID 169492289) has the molecular formula C23H23N7O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 2-amino-8-[[(3S,6S)-13-oxa-4,20-diazatetracyclo[12.2.2.23,6.18,12]henicosa-1(16),8(19),9,11,14,17-hexaen-11-yl]oxy]-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-8-[[(3S,6S)-13-oxa-4,20-diazatetracyclo[12.2.2.23,6.18,12]henicosa-1(16),8(19),9,11,14,17-hexaen-11-yl]oxy]-1,7-dihydropurin-6-one
PubChem CID169492289
Molecular FormulaC23H23N7O3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Name2-amino-8-[[(3S,6S)-13-oxa-4,20-diazatetracyclo[12.2.2.23,6.18,12]henicosa-1(16),8(19),9,11,14,17-hexaen-11-yl]oxy]-1,7-dihydropurin-6-one
SMILESNc1nc2nc(Oc3ccc4cc3Oc3ccc(cc3)C[C@H]3CN[C@H](CN3)C4)[nH]c2c(=O)[nH]1
InChIInChI=1S/C23H23N7O3/c24-22-28-20-19(21(31)30-22)27-23(29-20)33-17-6-3-13-8-15-11-25-14(10-26-15)7-12-1-4-16(5-2-12)32-18(17)9-13/h1-6,9,14-15,25-26H,7-8,10-11H2,(H4,24,27,28,29,30,31)/t14-,15-/m0/s1
InChIKeyIBOGMHPJDKMKDZ-GJZGRUSLSA-N
XLogP1.84
TPSA142.97 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-amino-8-[[(3S,6S)-13-oxa-4,20-diazatetracyclo[12.2.2.23,6.18,12]henicosa-1(16),8(19),9,11,14,17-hexaen-11-yl]oxy]-1,7-dihydropurin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[[(3S,6S)-13-oxa-4,20-diazatetracyclo[12.2.2.23,6.18,12]henicosa-1(16),8(19),9,11,14,17-hexaen-11-yl]oxy]-1,7-dihydropurin-6-one?
The IUPAC name of 2-amino-8-[[(3S,6S)-13-oxa-4,20-diazatetracyclo[12.2.2.23,6.18,12]henicosa-1(16),8(19),9,11,14,17-hexaen-11-yl]oxy]-1,7-dihydropurin-6-one (CID 169492289) is 2-amino-8-[[(3S,6S)-13-oxa-4,20-diazatetracyclo[12.2.2.23,6.18,12]henicosa-1(16),8(19),9,11,14,17-hexaen-11-yl]oxy]-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-amino-8-[[(3S,6S)-13-oxa-4,20-diazatetracyclo[12.2.2.23,6.18,12]henicosa-1(16),8(19),9,11,14,17-hexaen-11-yl]oxy]-1,7-dihydropurin-6-one?
The canonical SMILES for 2-amino-8-[[(3S,6S)-13-oxa-4,20-diazatetracyclo[12.2.2.23,6.18,12]henicosa-1(16),8(19),9,11,14,17-hexaen-11-yl]oxy]-1,7-dihydropurin-6-one is Nc1nc2nc(Oc3ccc4cc3Oc3ccc(cc3)C[C@H]3CN[C@H](CN3)C4)[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-amino-8-[[(3S,6S)-13-oxa-4,20-diazatetracyclo[12.2.2.23,6.18,12]henicosa-1(16),8(19),9,11,14,17-hexaen-11-yl]oxy]-1,7-dihydropurin-6-one?
The InChIKey is IBOGMHPJDKMKDZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H23N7O3/c24-22-28-20-19(21(31)30-22)27-23(29-20)33-17-6-3-13-8-15-11-25-14(10-26-15)7-12-1-4-16(5-2-12)32-18(17)9-13/h1-6,9,14-15,25-26H,7-8,10-11H2,(H4,24,27,28,29,30,31)/t14-,15-/m0/s1.
What are the key properties of 2-amino-8-[[(3S,6S)-13-oxa-4,20-diazatetracyclo[12.2.2.23,6.18,12]henicosa-1(16),8(19),9,11,14,17-hexaen-11-yl]oxy]-1,7-dihydropurin-6-one?
2-amino-8-[[(3S,6S)-13-oxa-4,20-diazatetracyclo[12.2.2.23,6.18,12]henicosa-1(16),8(19),9,11,14,17-hexaen-11-yl]oxy]-1,7-dihydropurin-6-one has a molecular weight of 445.48 g/mol, XLogP of 1.84, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[[(3S,6S)-13-oxa-4,20-diazatetracyclo[12.2.2.23,6.18,12]henicosa-1(16),8(19),9,11,14,17-hexaen-11-yl]oxy]-1,7-dihydropurin-6-one is sourced from PubChem (CID 169492289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).