methyl 2,6-bis[[9-(5-ethyl-3,4-dimethyloxolan-2-yl)purin-6-yl]carbamoylamino]hexanoate

C35H50N12O6 — CID 59188261

IUPACmethyl 2,6-bis[[9-(5-ethyl-3,4-dimethyloxolan-2-yl)purin-6-yl]carbamoylamino]hexanoate
SMILESCCC1OC(n2cnc3c(NC(=O)NCCCCC(NC(=O)Nc4ncnc5c4ncn5C4OC(CC)C(C)C4C)C(=O)OC)ncnc32)C(C)C1C
InChIInChI=1S/C35H50N12O6/c1-8-23-18(3)20(5)31(52-23)46-16-41-25-27(37-14-39-29(25)46)44-34(49)36-13-11-10-12-22(33(48)51-7)43-35(50)45-28-26-30(40-15-38-28)47(17-42-26)32-21(6)19(4)24(9-2)53-32/h14-24,31-32H,8-13H2,1-7H3,(H2,36,37,39,44,49)(H2,38,40,43,45,50)
InChIKeyFCXLNVKTNKESPZ-UHFFFAOYSA-N
MW734.86 g/mol
LogP4.78
Rot. Bonds13

About methyl 2,6-bis[[9-(5-ethyl-3,4-dimethyloxolan-2-yl)purin-6-yl]carbamoylamino]hexanoate

methyl 2,6-bis[[9-(5-ethyl-3,4-dimethyloxolan-2-yl)purin-6-yl]carbamoylamino]hexanoate (PubChem CID 59188261) has the molecular formula C35H50N12O6 and a molecular weight of 734.86 g/mol. Its IUPAC name is methyl 2,6-bis[[9-(5-ethyl-3,4-dimethyloxolan-2-yl)purin-6-yl]carbamoylamino]hexanoate.

Molecular Properties

Compound Namemethyl 2,6-bis[[9-(5-ethyl-3,4-dimethyloxolan-2-yl)purin-6-yl]carbamoylamino]hexanoate
PubChem CID59188261
Molecular FormulaC35H50N12O6
Molecular Weight734.86 g/mol
Exact Mass734.40
IUPAC Namemethyl 2,6-bis[[9-(5-ethyl-3,4-dimethyloxolan-2-yl)purin-6-yl]carbamoylamino]hexanoate
SMILESCCC1OC(n2cnc3c(NC(=O)NCCCCC(NC(=O)Nc4ncnc5c4ncn5C4OC(CC)C(C)C4C)C(=O)OC)ncnc32)C(C)C1C
InChIInChI=1S/C35H50N12O6/c1-8-23-18(3)20(5)31(52-23)46-16-41-25-27(37-14-39-29(25)46)44-34(49)36-13-11-10-12-22(33(48)51-7)43-35(50)45-28-26-30(40-15-38-28)47(17-42-26)32-21(6)19(4)24(9-2)53-32/h14-24,31-32H,8-13H2,1-7H3,(H2,36,37,39,44,49)(H2,38,40,43,45,50)
InChIKeyFCXLNVKTNKESPZ-UHFFFAOYSA-N
XLogP4.78
TPSA214.22 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.86
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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 methyl 2,6-bis[[9-(5-ethyl-3,4-dimethyloxolan-2-yl)purin-6-yl]carbamoylamino]hexanoate?
The IUPAC name of methyl 2,6-bis[[9-(5-ethyl-3,4-dimethyloxolan-2-yl)purin-6-yl]carbamoylamino]hexanoate (CID 59188261) is methyl 2,6-bis[[9-(5-ethyl-3,4-dimethyloxolan-2-yl)purin-6-yl]carbamoylamino]hexanoate.
What is the SMILES notation for methyl 2,6-bis[[9-(5-ethyl-3,4-dimethyloxolan-2-yl)purin-6-yl]carbamoylamino]hexanoate?
The canonical SMILES for methyl 2,6-bis[[9-(5-ethyl-3,4-dimethyloxolan-2-yl)purin-6-yl]carbamoylamino]hexanoate is CCC1OC(n2cnc3c(NC(=O)NCCCCC(NC(=O)Nc4ncnc5c4ncn5C4OC(CC)C(C)C4C)C(=O)OC)ncnc32)C(C)C1C.
What is the InChIKey of methyl 2,6-bis[[9-(5-ethyl-3,4-dimethyloxolan-2-yl)purin-6-yl]carbamoylamino]hexanoate?
The InChIKey is FCXLNVKTNKESPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N12O6/c1-8-23-18(3)20(5)31(52-23)46-16-41-25-27(37-14-39-29(25)46)44-34(49)36-13-11-10-12-22(33(48)51-7)43-35(50)45-28-26-30(40-15-38-28)47(17-42-26)32-21(6)19(4)24(9-2)53-32/h14-24,31-32H,8-13H2,1-7H3,(H2,36,37,39,44,49)(H2,38,40,43,45,50).
What are the key properties of methyl 2,6-bis[[9-(5-ethyl-3,4-dimethyloxolan-2-yl)purin-6-yl]carbamoylamino]hexanoate?
methyl 2,6-bis[[9-(5-ethyl-3,4-dimethyloxolan-2-yl)purin-6-yl]carbamoylamino]hexanoate has a molecular weight of 734.86 g/mol, XLogP of 4.78, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-bis[[9-(5-ethyl-3,4-dimethyloxolan-2-yl)purin-6-yl]carbamoylamino]hexanoate is sourced from PubChem (CID 59188261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).