benzyl 2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate

C34H46N6O10 — CID 56950896

IUPACbenzyl 2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2ncn(CC(=O)OCc3ccccc3)c2n1
InChIInChI=1S/C34H46N6O10/c1-31(2,3)47-27(42)39(28(43)48-32(4,5)6)25-23-24(38(20-35-23)18-22(41)46-19-21-16-14-13-15-17-21)36-26(37-25)40(29(44)49-33(7,8)9)30(45)50-34(10,11)12/h13-17,20H,18-19H2,1-12H3
InChIKeyPKTOTFLYGXLZNH-UHFFFAOYSA-N
MW698.77 g/mol
LogP6.92
Rot. Bonds6

About benzyl 2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate

benzyl 2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate (PubChem CID 56950896) has the molecular formula C34H46N6O10 and a molecular weight of 698.77 g/mol. Its IUPAC name is benzyl 2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate
PubChem CID56950896
Molecular FormulaC34H46N6O10
Molecular Weight698.77 g/mol
Exact Mass698.33
IUPAC Namebenzyl 2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2ncn(CC(=O)OCc3ccccc3)c2n1
InChIInChI=1S/C34H46N6O10/c1-31(2,3)47-27(42)39(28(43)48-32(4,5)6)25-23-24(38(20-35-23)18-22(41)46-19-21-16-14-13-15-17-21)36-26(37-25)40(29(44)49-33(7,8)9)30(45)50-34(10,11)12/h13-17,20H,18-19H2,1-12H3
InChIKeyPKTOTFLYGXLZNH-UHFFFAOYSA-N
XLogP6.92
TPSA181.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.77
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylmethoxypurin-9-yl]acetic acid
CID 24879829
tert-butyl N-(7-benzyl-6-chloropurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(9-benzyl-6-chloropurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171394431
2-iodoethyl 2-[[2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetyl]-[3-[2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropan-2-yl]oxyethoxy]ethoxy]propyl]amino]acetate
CID 175867220
2-iodoethyl 2-[[2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetyl]-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]propyl]amino]acetate
CID 175867252
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
methyl 2-(2-amino-6-phenylmethoxypurin-9-yl)acetate
CID 10425718
tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 86727964
benzyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
CID 27938253
2-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid
CID 90195944
methyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 118103309
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate
CID 163815010
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 11101928

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate?
The IUPAC name of benzyl 2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate (CID 56950896) is benzyl 2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate.
What is the SMILES notation for benzyl 2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate?
The canonical SMILES for benzyl 2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2ncn(CC(=O)OCc3ccccc3)c2n1.
What is the InChIKey of benzyl 2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate?
The InChIKey is PKTOTFLYGXLZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N6O10/c1-31(2,3)47-27(42)39(28(43)48-32(4,5)6)25-23-24(38(20-35-23)18-22(41)46-19-21-16-14-13-15-17-21)36-26(37-25)40(29(44)49-33(7,8)9)30(45)50-34(10,11)12/h13-17,20H,18-19H2,1-12H3.
What are the key properties of benzyl 2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate?
benzyl 2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate has a molecular weight of 698.77 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate is sourced from PubChem (CID 56950896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).