tert-butyl N-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methyl]carbamate

C12H17N5O4 — CID 129269697

IUPACtert-butyl N-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methyl]carbamate
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(CNC(=O)OC(C)(C)C)nc21
InChIInChI=1S/C12H17N5O4/c1-12(2,3)21-11(20)13-5-6-14-7-8(15-6)17(4)10(19)16-9(7)18/h5H2,1-4H3,(H,13,20)(H,14,15)(H,16,18,19)
InChIKeyJPSMSOAOXFNTOJ-UHFFFAOYSA-N
MW295.30 g/mol
LogP-0.03
Rot. Bonds2

About tert-butyl N-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methyl]carbamate

tert-butyl N-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methyl]carbamate (PubChem CID 129269697) has the molecular formula C12H17N5O4 and a molecular weight of 295.30 g/mol. Its IUPAC name is tert-butyl N-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methyl]carbamate
PubChem CID129269697
Molecular FormulaC12H17N5O4
Molecular Weight295.30 g/mol
Exact Mass295.13
IUPAC Nametert-butyl N-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methyl]carbamate
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(CNC(=O)OC(C)(C)C)nc21
InChIInChI=1S/C12H17N5O4/c1-12(2,3)21-11(20)13-5-6-14-7-8(15-6)17(4)10(19)16-9(7)18/h5H2,1-4H3,(H,13,20)(H,14,15)(H,16,18,19)
InChIKeyJPSMSOAOXFNTOJ-UHFFFAOYSA-N
XLogP-0.03
TPSA121.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-8-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione
CID 112569071
ethyl 2-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methylsulfanyl]acetate
CID 43840163
tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-2-ylethyl]carbamate
CID 129249546
tert-butyl N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]carbamate
CID 139026733
1-methyl-2,4,6-trioxo-5H-pteridine-7-carboxylic acid
CID 23422189
(2S)-3-methyl-2-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoylamino]butanoic acid
CID 119360373
tert-butyl N-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]carbamate
CID 22308635
tert-butyl N-[(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]carbamate;propane
CID 142482212
tert-butyl N-[(2-methyltetrazol-5-yl)methyl]carbamate
CID 45092164
3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-pyridin-2-ylpropanamide
CID 47840262
tert-butyl N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]carbamate
CID 118996720
methyl-(3-methyl-2,6-dioxo-7H-purin-8-yl)carbamic acid
CID 129250242

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methyl]carbamate (CID 129269697) is tert-butyl N-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methyl]carbamate is Cn1c(=O)[nH]c(=O)c2[nH]c(CNC(=O)OC(C)(C)C)nc21.
What is the InChIKey of tert-butyl N-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methyl]carbamate?
The InChIKey is JPSMSOAOXFNTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O4/c1-12(2,3)21-11(20)13-5-6-14-7-8(15-6)17(4)10(19)16-9(7)18/h5H2,1-4H3,(H,13,20)(H,14,15)(H,16,18,19).
What are the key properties of tert-butyl N-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methyl]carbamate?
tert-butyl N-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methyl]carbamate has a molecular weight of 295.30 g/mol, XLogP of -0.03, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methyl]carbamate is sourced from PubChem (CID 129269697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).