[1-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-2,3-dihydropurin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate

C21H25IN6O5S — CID 137169529

IUPAC[1-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-2,3-dihydropurin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)NCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c1NCN=C2N
InChIInChI=1S/C21H25IN6O5S/c1-11(29)33-21(2,3)19(30)24-5-4-6-28-18-16(17(23)25-9-26-18)27-20(28)34-15-8-14-13(7-12(15)22)31-10-32-14/h7-8,26H,4-6,9-10H2,1-3H3,(H2,23,25)(H,24,30)
InChIKeyJNJVHWMCBJIFSW-UHFFFAOYSA-N
MW600.44 g/mol
LogP2.30
Rot. Bonds8

About [1-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-2,3-dihydropurin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate

[1-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-2,3-dihydropurin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate (PubChem CID 137169529) has the molecular formula C21H25IN6O5S and a molecular weight of 600.44 g/mol. Its IUPAC name is [1-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-2,3-dihydropurin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-2,3-dihydropurin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate
PubChem CID137169529
Molecular FormulaC21H25IN6O5S
Molecular Weight600.44 g/mol
Exact Mass600.07
IUPAC Name[1-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-2,3-dihydropurin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)NCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c1NCN=C2N
InChIInChI=1S/C21H25IN6O5S/c1-11(29)33-21(2,3)19(30)24-5-4-6-28-18-16(17(23)25-9-26-18)27-20(28)34-15-8-14-13(7-12(15)22)31-10-32-14/h7-8,26H,4-6,9-10H2,1-3H3,(H2,23,25)(H,24,30)
InChIKeyJNJVHWMCBJIFSW-UHFFFAOYSA-N
XLogP2.30
TPSA142.09 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.44
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [1-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-2,3-dihydropurin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-2,3-dihydropurin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-2,3-dihydropurin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate (CID 137169529) is [1-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-2,3-dihydropurin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-2,3-dihydropurin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-2,3-dihydropurin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)NCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c1NCN=C2N.
What is the InChIKey of [1-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-2,3-dihydropurin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate?
The InChIKey is JNJVHWMCBJIFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25IN6O5S/c1-11(29)33-21(2,3)19(30)24-5-4-6-28-18-16(17(23)25-9-26-18)27-20(28)34-15-8-14-13(7-12(15)22)31-10-32-14/h7-8,26H,4-6,9-10H2,1-3H3,(H2,23,25)(H,24,30).
What are the key properties of [1-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-2,3-dihydropurin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate?
[1-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-2,3-dihydropurin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate has a molecular weight of 600.44 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-2,3-dihydropurin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 137169529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).