9-[2-[bis(2,3-dihydro-1,4-benzodioxin-6-yloxy)phosphorylmethoxy]ethyl]purin-6-amine

C24H24N5O8P — CID 86291341

IUPAC9-[2-[bis(2,3-dihydro-1,4-benzodioxin-6-yloxy)phosphorylmethoxy]ethyl]purin-6-amine
SMILESNc1ncnc2c1ncn2CCOCP(=O)(Oc1ccc2c(c1)OCCO2)Oc1ccc2c(c1)OCCO2
InChIInChI=1S/C24H24N5O8P/c25-23-22-24(27-13-26-23)29(14-28-22)5-6-31-15-38(30,36-16-1-3-18-20(11-16)34-9-7-32-18)37-17-2-4-19-21(12-17)35-10-8-33-19/h1-4,11-14H,5-10,15H2,(H2,25,26,27)
InChIKeyOSUNMRGLKCJRLN-UHFFFAOYSA-N
MW541.46 g/mol
LogP3.28
Rot. Bonds9

About 9-[2-[bis(2,3-dihydro-1,4-benzodioxin-6-yloxy)phosphorylmethoxy]ethyl]purin-6-amine

9-[2-[bis(2,3-dihydro-1,4-benzodioxin-6-yloxy)phosphorylmethoxy]ethyl]purin-6-amine (PubChem CID 86291341) has the molecular formula C24H24N5O8P and a molecular weight of 541.46 g/mol. Its IUPAC name is 9-[2-[bis(2,3-dihydro-1,4-benzodioxin-6-yloxy)phosphorylmethoxy]ethyl]purin-6-amine.

Molecular Properties

Compound Name9-[2-[bis(2,3-dihydro-1,4-benzodioxin-6-yloxy)phosphorylmethoxy]ethyl]purin-6-amine
PubChem CID86291341
Molecular FormulaC24H24N5O8P
Molecular Weight541.46 g/mol
Exact Mass541.14
IUPAC Name9-[2-[bis(2,3-dihydro-1,4-benzodioxin-6-yloxy)phosphorylmethoxy]ethyl]purin-6-amine
SMILESNc1ncnc2c1ncn2CCOCP(=O)(Oc1ccc2c(c1)OCCO2)Oc1ccc2c(c1)OCCO2
InChIInChI=1S/C24H24N5O8P/c25-23-22-24(27-13-26-23)29(14-28-22)5-6-31-15-38(30,36-16-1-3-18-20(11-16)34-9-7-32-18)37-17-2-4-19-21(12-17)35-10-8-33-19/h1-4,11-14H,5-10,15H2,(H2,25,26,27)
InChIKeyOSUNMRGLKCJRLN-UHFFFAOYSA-N
XLogP3.28
TPSA151.30 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[bis(2,3-dihydro-1,4-benzodioxin-6-yloxy)phosphorylmethoxy]ethyl]purin-6-amine?
The IUPAC name of 9-[2-[bis(2,3-dihydro-1,4-benzodioxin-6-yloxy)phosphorylmethoxy]ethyl]purin-6-amine (CID 86291341) is 9-[2-[bis(2,3-dihydro-1,4-benzodioxin-6-yloxy)phosphorylmethoxy]ethyl]purin-6-amine.
What is the SMILES notation for 9-[2-[bis(2,3-dihydro-1,4-benzodioxin-6-yloxy)phosphorylmethoxy]ethyl]purin-6-amine?
The canonical SMILES for 9-[2-[bis(2,3-dihydro-1,4-benzodioxin-6-yloxy)phosphorylmethoxy]ethyl]purin-6-amine is Nc1ncnc2c1ncn2CCOCP(=O)(Oc1ccc2c(c1)OCCO2)Oc1ccc2c(c1)OCCO2.
What is the InChIKey of 9-[2-[bis(2,3-dihydro-1,4-benzodioxin-6-yloxy)phosphorylmethoxy]ethyl]purin-6-amine?
The InChIKey is OSUNMRGLKCJRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N5O8P/c25-23-22-24(27-13-26-23)29(14-28-22)5-6-31-15-38(30,36-16-1-3-18-20(11-16)34-9-7-32-18)37-17-2-4-19-21(12-17)35-10-8-33-19/h1-4,11-14H,5-10,15H2,(H2,25,26,27).
What are the key properties of 9-[2-[bis(2,3-dihydro-1,4-benzodioxin-6-yloxy)phosphorylmethoxy]ethyl]purin-6-amine?
9-[2-[bis(2,3-dihydro-1,4-benzodioxin-6-yloxy)phosphorylmethoxy]ethyl]purin-6-amine has a molecular weight of 541.46 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[bis(2,3-dihydro-1,4-benzodioxin-6-yloxy)phosphorylmethoxy]ethyl]purin-6-amine is sourced from PubChem (CID 86291341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).