(2-methylpropan-2-yl)oxycarbonyl 2-amino-4-(6-aminopurin-9-yl)-2-methylbutanoate

C15H22N6O4 — CID 57241811

IUPAC(2-methylpropan-2-yl)oxycarbonyl 2-amino-4-(6-aminopurin-9-yl)-2-methylbutanoate
SMILESCC(C)(C)OC(=O)OC(=O)C(C)(N)CCn1cnc2c(N)ncnc21
InChIInChI=1S/C15H22N6O4/c1-14(2,3)25-13(23)24-12(22)15(4,17)5-6-21-8-20-9-10(16)18-7-19-11(9)21/h7-8H,5-6,17H2,1-4H3,(H2,16,18,19)
InChIKeyKCPOQERWVPGYKS-UHFFFAOYSA-N
MW350.38 g/mol
LogP0.99
Rot. Bonds4

About (2-methylpropan-2-yl)oxycarbonyl 2-amino-4-(6-aminopurin-9-yl)-2-methylbutanoate

(2-methylpropan-2-yl)oxycarbonyl 2-amino-4-(6-aminopurin-9-yl)-2-methylbutanoate (PubChem CID 57241811) has the molecular formula C15H22N6O4 and a molecular weight of 350.38 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxycarbonyl 2-amino-4-(6-aminopurin-9-yl)-2-methylbutanoate.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxycarbonyl 2-amino-4-(6-aminopurin-9-yl)-2-methylbutanoate
PubChem CID57241811
Molecular FormulaC15H22N6O4
Molecular Weight350.38 g/mol
Exact Mass350.17
IUPAC Name(2-methylpropan-2-yl)oxycarbonyl 2-amino-4-(6-aminopurin-9-yl)-2-methylbutanoate
SMILESCC(C)(C)OC(=O)OC(=O)C(C)(N)CCn1cnc2c(N)ncnc21
InChIInChI=1S/C15H22N6O4/c1-14(2,3)25-13(23)24-12(22)15(4,17)5-6-21-8-20-9-10(16)18-7-19-11(9)21/h7-8H,5-6,17H2,1-4H3,(H2,16,18,19)
InChIKeyKCPOQERWVPGYKS-UHFFFAOYSA-N
XLogP0.99
TPSA148.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(6-aminopurin-9-yl)-2-methylbutan-2-ol
CID 79360393
1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one
CID 62023866
(2S)-2-amino-5-(6-aminopurin-9-yl)pentanoic acid
CID 15518562
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
ethyl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate
CID 24905665
9-nonylpurin-6-amine
CID 3816519
[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 22027841
4-(6-aminopurin-9-yl)-N-methylbutanamide
CID 63891255
2-(6-aminopurin-9-yl)ethoxymethylidene-(2,2-dimethylpropanoyloxymethoxy)-oxidophosphanium
CID 141232323
benzyl (2S)-5-(6-aminopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11236024
2-(6-aminopurin-9-yl)ethylazanium
CID 5248631
9-[2-[2-(6-aminopurin-9-yl)ethoxy-methylphosphoryl]oxyethyl]purin-6-amine
CID 175273885

Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxycarbonyl 2-amino-4-(6-aminopurin-9-yl)-2-methylbutanoate?
The IUPAC name of (2-methylpropan-2-yl)oxycarbonyl 2-amino-4-(6-aminopurin-9-yl)-2-methylbutanoate (CID 57241811) is (2-methylpropan-2-yl)oxycarbonyl 2-amino-4-(6-aminopurin-9-yl)-2-methylbutanoate.
What is the SMILES notation for (2-methylpropan-2-yl)oxycarbonyl 2-amino-4-(6-aminopurin-9-yl)-2-methylbutanoate?
The canonical SMILES for (2-methylpropan-2-yl)oxycarbonyl 2-amino-4-(6-aminopurin-9-yl)-2-methylbutanoate is CC(C)(C)OC(=O)OC(=O)C(C)(N)CCn1cnc2c(N)ncnc21.
What is the InChIKey of (2-methylpropan-2-yl)oxycarbonyl 2-amino-4-(6-aminopurin-9-yl)-2-methylbutanoate?
The InChIKey is KCPOQERWVPGYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O4/c1-14(2,3)25-13(23)24-12(22)15(4,17)5-6-21-8-20-9-10(16)18-7-19-11(9)21/h7-8H,5-6,17H2,1-4H3,(H2,16,18,19).
What are the key properties of (2-methylpropan-2-yl)oxycarbonyl 2-amino-4-(6-aminopurin-9-yl)-2-methylbutanoate?
(2-methylpropan-2-yl)oxycarbonyl 2-amino-4-(6-aminopurin-9-yl)-2-methylbutanoate has a molecular weight of 350.38 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxycarbonyl 2-amino-4-(6-aminopurin-9-yl)-2-methylbutanoate is sourced from PubChem (CID 57241811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).