2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylmethoxypurin-9-yl]acetic acid

C24H29N5O7 — CID 24879829

IUPAC2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylmethoxypurin-9-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(OCc2ccccc2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C24H29N5O7/c1-23(2,3)35-21(32)29(22(33)36-24(4,5)6)20-26-18-17(25-14-28(18)12-16(30)31)19(27-20)34-13-15-10-8-7-9-11-15/h7-11,14H,12-13H2,1-6H3,(H,30,31)
InChIKeyDDUWWERIXYFQOQ-UHFFFAOYSA-N
MW499.52 g/mol
LogP4.17
Rot. Bonds6

About 2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylmethoxypurin-9-yl]acetic acid

2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylmethoxypurin-9-yl]acetic acid (PubChem CID 24879829) has the molecular formula C24H29N5O7 and a molecular weight of 499.52 g/mol. Its IUPAC name is 2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylmethoxypurin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylmethoxypurin-9-yl]acetic acid
PubChem CID24879829
Molecular FormulaC24H29N5O7
Molecular Weight499.52 g/mol
Exact Mass499.21
IUPAC Name2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylmethoxypurin-9-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(OCc2ccccc2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C24H29N5O7/c1-23(2,3)35-21(32)29(22(33)36-24(4,5)6)20-26-18-17(25-14-28(18)12-16(30)31)19(27-20)34-13-15-10-8-7-9-11-15/h7-11,14H,12-13H2,1-6H3,(H,30,31)
InChIKeyDDUWWERIXYFQOQ-UHFFFAOYSA-N
XLogP4.17
TPSA145.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

benzyl 2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate
CID 56950896
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
(3S)-4-(2-amino-6-phenylmethoxypurin-9-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 101219528
methyl 2-(2-amino-6-phenylmethoxypurin-9-yl)acetate
CID 10425718
2-[2-[acetyl(carboxymethyl)amino]-6-(diphenylcarbamoyloxy)purin-9-yl]acetic acid
CID 72711627
2-(6-amino-2-phenylmethoxycarbonylpurin-9-yl)acetic acid
CID 23511189
tert-butyl N-(2-methyl-6-phenylmethoxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175096452
tert-butyl N-(4-amino-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl)-N-(4-iodophenyl)carbamate
CID 24788081
tert-butyl N-[9-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-di(propan-2-yloxy)phosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 54420583
2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetic acid
CID 56596483
tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl]-N-(4-naphthalen-1-ylphenyl)carbamate
CID 24786298
2-[2-[methoxy(trityl)amino]-6-phenylmethoxypurin-9-yl]cyclopentan-1-one
CID 151270966

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylmethoxypurin-9-yl]acetic acid?
The IUPAC name of 2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylmethoxypurin-9-yl]acetic acid (CID 24879829) is 2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylmethoxypurin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylmethoxypurin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylmethoxypurin-9-yl]acetic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(OCc2ccccc2)c2ncn(CC(=O)O)c2n1.
What is the InChIKey of 2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylmethoxypurin-9-yl]acetic acid?
The InChIKey is DDUWWERIXYFQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O7/c1-23(2,3)35-21(32)29(22(33)36-24(4,5)6)20-26-18-17(25-14-28(18)12-16(30)31)19(27-20)34-13-15-10-8-7-9-11-15/h7-11,14H,12-13H2,1-6H3,(H,30,31).
What are the key properties of 2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylmethoxypurin-9-yl]acetic acid?
2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylmethoxypurin-9-yl]acetic acid has a molecular weight of 499.52 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylmethoxypurin-9-yl]acetic acid is sourced from PubChem (CID 24879829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).