tert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methylamino]ethyl]carbamate

C27H44N6O4 — CID 18173066

IUPACtert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methylamino]ethyl]carbamate
SMILESCCCn1c(=O)c2[nH]c(C3CC4CCC(C3)C4CNCCNC(=O)OC(C)(C)C)nc2n(CCC)c1=O
InChIInChI=1S/C27H44N6O4/c1-6-12-32-23-21(24(34)33(13-7-2)26(32)36)30-22(31-23)19-14-17-8-9-18(15-19)20(17)16-28-10-11-29-25(35)37-27(3,4)5/h17-20,28H,6-16H2,1-5H3,(H,29,35)(H,30,31)
InChIKeyVTUHZRODOJHROU-UHFFFAOYSA-N
MW516.69 g/mol
LogP3.34
Rot. Bonds10

About tert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methylamino]ethyl]carbamate

tert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methylamino]ethyl]carbamate (PubChem CID 18173066) has the molecular formula C27H44N6O4 and a molecular weight of 516.69 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methylamino]ethyl]carbamate
PubChem CID18173066
Molecular FormulaC27H44N6O4
Molecular Weight516.69 g/mol
Exact Mass516.34
IUPAC Nametert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methylamino]ethyl]carbamate
SMILESCCCn1c(=O)c2[nH]c(C3CC4CCC(C3)C4CNCCNC(=O)OC(C)(C)C)nc2n(CCC)c1=O
InChIInChI=1S/C27H44N6O4/c1-6-12-32-23-21(24(34)33(13-7-2)26(32)36)30-22(31-23)19-14-17-8-9-18(15-19)20(17)16-28-10-11-29-25(35)37-27(3,4)5/h17-20,28H,6-16H2,1-5H3,(H,29,35)(H,30,31)
InChIKeyVTUHZRODOJHROU-UHFFFAOYSA-N
XLogP3.34
TPSA123.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.69
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 tert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methylamino]ethyl]carbamate (CID 18173066) is tert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methylamino]ethyl]carbamate is CCCn1c(=O)c2[nH]c(C3CC4CCC(C3)C4CNCCNC(=O)OC(C)(C)C)nc2n(CCC)c1=O.
What is the InChIKey of tert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methylamino]ethyl]carbamate?
The InChIKey is VTUHZRODOJHROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N6O4/c1-6-12-32-23-21(24(34)33(13-7-2)26(32)36)30-22(31-23)19-14-17-8-9-18(15-19)20(17)16-28-10-11-29-25(35)37-27(3,4)5/h17-20,28H,6-16H2,1-5H3,(H,29,35)(H,30,31).
What are the key properties of tert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methylamino]ethyl]carbamate?
tert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methylamino]ethyl]carbamate has a molecular weight of 516.69 g/mol, XLogP of 3.34, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]methylamino]ethyl]carbamate is sourced from PubChem (CID 18173066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).