6-[6-amino-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]hexanamide

C23H25N7O4S — CID 51348817

IUPAC6-[6-amino-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]hexanamide
SMILESCc1cnc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCCCC(N)=O)OCCO3)o1
InChIInChI=1S/C23H25N7O4S/c1-13-11-26-22(34-13)14-9-15-16(33-8-7-32-15)10-17(14)35-23-29-19-20(25)27-12-28-21(19)30(23)6-4-2-3-5-18(24)31/h9-12H,2-8H2,1H3,(H2,24,31)(H2,25,27,28)
InChIKeyMLURLKKYJPSRMZ-UHFFFAOYSA-N
MW495.57 g/mol
LogP3.34
Rot. Bonds9

About 6-[6-amino-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]hexanamide

6-[6-amino-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]hexanamide (PubChem CID 51348817) has the molecular formula C23H25N7O4S and a molecular weight of 495.57 g/mol. Its IUPAC name is 6-[6-amino-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]hexanamide.

Molecular Properties

Compound Name6-[6-amino-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]hexanamide
PubChem CID51348817
Molecular FormulaC23H25N7O4S
Molecular Weight495.57 g/mol
Exact Mass495.17
IUPAC Name6-[6-amino-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]hexanamide
SMILESCc1cnc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCCCC(N)=O)OCCO3)o1
InChIInChI=1S/C23H25N7O4S/c1-13-11-26-22(34-13)14-9-15-16(33-8-7-32-15)10-17(14)35-23-29-19-20(25)27-12-28-21(19)30(23)6-4-2-3-5-18(24)31/h9-12H,2-8H2,1H3,(H2,24,31)(H2,25,27,28)
InChIKeyMLURLKKYJPSRMZ-UHFFFAOYSA-N
XLogP3.34
TPSA157.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 53.34
H-Bond Donors ≤ 52
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 6-[6-amino-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]hexanamide?
The IUPAC name of 6-[6-amino-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]hexanamide (CID 51348817) is 6-[6-amino-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]hexanamide.
What is the SMILES notation for 6-[6-amino-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]hexanamide?
The canonical SMILES for 6-[6-amino-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]hexanamide is Cc1cnc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCCCC(N)=O)OCCO3)o1.
What is the InChIKey of 6-[6-amino-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]hexanamide?
The InChIKey is MLURLKKYJPSRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O4S/c1-13-11-26-22(34-13)14-9-15-16(33-8-7-32-15)10-17(14)35-23-29-19-20(25)27-12-28-21(19)30(23)6-4-2-3-5-18(24)31/h9-12H,2-8H2,1H3,(H2,24,31)(H2,25,27,28).
What are the key properties of 6-[6-amino-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]hexanamide?
6-[6-amino-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]hexanamide has a molecular weight of 495.57 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-amino-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]hexanamide is sourced from PubChem (CID 51348817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).