2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid

C12H15N5O4 — CID 10913369

IUPAC2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1ncnc2c1ncn2CC(=O)O
InChIInChI=1S/C12H15N5O4/c1-12(2,3)21-11(20)16-9-8-10(14-5-13-9)17(6-15-8)4-7(18)19/h5-6H,4H2,1-3H3,(H,18,19)(H,13,14,16,20)
InChIKeyBQWXVHALCKHHGO-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.26
Rot. Bonds3

About 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid

2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid (PubChem CID 10913369) has the molecular formula C12H15N5O4 and a molecular weight of 293.28 g/mol. Its IUPAC name is 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid
PubChem CID10913369
Molecular FormulaC12H15N5O4
Molecular Weight293.28 g/mol
Exact Mass293.11
IUPAC Name2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1ncnc2c1ncn2CC(=O)O
InChIInChI=1S/C12H15N5O4/c1-12(2,3)21-11(20)16-9-8-10(14-5-13-9)17(6-15-8)4-7(18)19/h5-6H,4H2,1-3H3,(H,18,19)(H,13,14,16,20)
InChIKeyBQWXVHALCKHHGO-UHFFFAOYSA-N
XLogP1.26
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-Hydroxyethylamino)-6-aminohexylcarbamic acid tert-butyl ester-9-isopropylpurine
CID 25021162
(R)-N-(1-(6-amino-9H-purin-9-yl)propan-2-yl)-N-(2-phosphonoethyl)glycine
CID 162368289
2-(6-(cyclohexylamino)-2-(pentylamino)-9H-purin-9-yl)acetic acid
CID 53317800
2-(2-((tert-butoxycarbonyl)(pentyl)amino)-6-((tetrahydro-2H-pyran-4-yl)amino)-9H-purin-9-yl)acetic acid
CID 53320440
2-(6-(isobutylamino)-2-(pentylamino)-9H-purin-9-yl)acetic acid
CID 53322971
2-(6-(cyclopentylamino)-2-(pentylamino)-9H-purin-9-yl)acetic acid
CID 53324420
Ethyl adenine-9-acetate
CID 688302
2-(6-amino-9H-purin-9-yl)propanoic acid
CID 14216893
(9H-Purin-6-ylamino)-acetic acid
CID 1241285
2-amino-2-(6-aminopurin-9-yl)acetic Acid
CID 4100059
tert-butyl N-[2-(7H-purin-6-ylamino)ethyl]carbamate
CID 45486924
2-(6-(butyl(methyl)amino)-2-(pentylamino)-9H-purin-9-yl)acetic acid
CID 53317801

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid?
The IUPAC name of 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid (CID 10913369) is 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid is CC(C)(C)OC(=O)Nc1ncnc2c1ncn2CC(=O)O.
What is the InChIKey of 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid?
The InChIKey is BQWXVHALCKHHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O4/c1-12(2,3)21-11(20)16-9-8-10(14-5-13-9)17(6-15-8)4-7(18)19/h5-6H,4H2,1-3H3,(H,18,19)(H,13,14,16,20).
What are the key properties of 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid?
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid has a molecular weight of 293.28 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid is sourced from PubChem (CID 10913369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).