tert-butyl N-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]-N-propan-2-ylcarbamate

C23H29IN6O4S — CID 11606903

IUPACtert-butyl N-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21)C(=O)OC(C)(C)C
InChIInChI=1S/C23H29IN6O4S/c1-13(2)29(22(31)34-23(3,4)5)7-6-8-30-20-18(19(25)26-11-27-20)28-21(30)35-17-10-16-15(9-14(17)24)32-12-33-16/h9-11,13H,6-8,12H2,1-5H3,(H2,25,26,27)
InChIKeyQQRAGUZKJYWYEB-UHFFFAOYSA-N
MW612.49 g/mol
LogP4.93
Rot. Bonds7

About tert-butyl N-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]-N-propan-2-ylcarbamate

tert-butyl N-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]-N-propan-2-ylcarbamate (PubChem CID 11606903) has the molecular formula C23H29IN6O4S and a molecular weight of 612.49 g/mol. Its IUPAC name is tert-butyl N-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]-N-propan-2-ylcarbamate
PubChem CID11606903
Molecular FormulaC23H29IN6O4S
Molecular Weight612.49 g/mol
Exact Mass612.10
IUPAC Nametert-butyl N-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21)C(=O)OC(C)(C)C
InChIInChI=1S/C23H29IN6O4S/c1-13(2)29(22(31)34-23(3,4)5)7-6-8-30-20-18(19(25)26-11-27-20)28-21(30)35-17-10-16-15(9-14(17)24)32-12-33-16/h9-11,13H,6-8,12H2,1-5H3,(H2,25,26,27)
InChIKeyQQRAGUZKJYWYEB-UHFFFAOYSA-N
XLogP4.93
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.49
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]-N-propan-2-ylcarbamate (CID 11606903) is tert-butyl N-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]-N-propan-2-ylcarbamate is CC(C)N(CCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]-N-propan-2-ylcarbamate?
The InChIKey is QQRAGUZKJYWYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29IN6O4S/c1-13(2)29(22(31)34-23(3,4)5)7-6-8-30-20-18(19(25)26-11-27-20)28-21(30)35-17-10-16-15(9-14(17)24)32-12-33-16/h9-11,13H,6-8,12H2,1-5H3,(H2,25,26,27).
What are the key properties of tert-butyl N-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]-N-propan-2-ylcarbamate?
tert-butyl N-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]-N-propan-2-ylcarbamate has a molecular weight of 612.49 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 11606903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).