tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]carbamate

C26H33N5O6 — CID 5365207

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]carbamate
SMILESCn1c(=O)c2c(nc(/C=C/c3cccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3)n2C)n(C)c1=O
InChIInChI=1S/C26H33N5O6/c1-25(2,3)36-23(34)31(24(35)37-26(4,5)6)17-12-10-11-16(15-17)13-14-18-27-20-19(28(18)7)21(32)30(9)22(33)29(20)8/h10-15H,1-9H3/b14-13+
InChIKeyDIXVBPRYKDJULM-BUHFOSPRSA-N
MW511.58 g/mol
LogP3.82
Rot. Bonds3

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]carbamate (PubChem CID 5365207) has the molecular formula C26H33N5O6 and a molecular weight of 511.58 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]carbamate
PubChem CID5365207
Molecular FormulaC26H33N5O6
Molecular Weight511.58 g/mol
Exact Mass511.24
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]carbamate
SMILESCn1c(=O)c2c(nc(/C=C/c3cccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3)n2C)n(C)c1=O
InChIInChI=1S/C26H33N5O6/c1-25(2,3)36-23(34)31(24(35)37-26(4,5)6)17-12-10-11-16(15-17)13-14-18-27-20-19(28(18)7)21(32)30(9)22(33)29(20)8/h10-15H,1-9H3/b14-13+
InChIKeyDIXVBPRYKDJULM-BUHFOSPRSA-N
XLogP3.82
TPSA117.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]carbamate (CID 5365207) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]carbamate is Cn1c(=O)c2c(nc(/C=C/c3cccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3)n2C)n(C)c1=O.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]carbamate?
The InChIKey is DIXVBPRYKDJULM-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H33N5O6/c1-25(2,3)36-23(34)31(24(35)37-26(4,5)6)17-12-10-11-16(15-17)13-14-18-27-20-19(28(18)7)21(32)30(9)22(33)29(20)8/h10-15H,1-9H3/b14-13+.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]carbamate has a molecular weight of 511.58 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]carbamate is sourced from PubChem (CID 5365207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).