tert-butyl N-[3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butyl]carbamate

C14H21N5O5 — CID 171885038

IUPACtert-butyl N-[3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1[nH]nc2nc[nH]c(=O)c12
InChIInChI=1S/C14H21N5O5/c1-14(2,3)24-13(23)15-5-4-7(20)10(21)9-8-11(19-18-9)16-6-17-12(8)22/h6-7,10,20-21H,4-5H2,1-3H3,(H,15,23)(H2,16,17,18,19,22)
InChIKeyVWLKWKKKHJLFLD-UHFFFAOYSA-N
MW339.35 g/mol
LogP-0.04
Rot. Bonds5

About tert-butyl N-[3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butyl]carbamate

tert-butyl N-[3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butyl]carbamate (PubChem CID 171885038) has the molecular formula C14H21N5O5 and a molecular weight of 339.35 g/mol. Its IUPAC name is tert-butyl N-[3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butyl]carbamate
PubChem CID171885038
Molecular FormulaC14H21N5O5
Molecular Weight339.35 g/mol
Exact Mass339.15
IUPAC Nametert-butyl N-[3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1[nH]nc2nc[nH]c(=O)c12
InChIInChI=1S/C14H21N5O5/c1-14(2,3)24-13(23)15-5-4-7(20)10(21)9-8-11(19-18-9)16-6-17-12(8)22/h6-7,10,20-21H,4-5H2,1-3H3,(H,15,23)(H2,16,17,18,19,22)
InChIKeyVWLKWKKKHJLFLD-UHFFFAOYSA-N
XLogP-0.04
TPSA153.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 5-0.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3,4-dihydroxy-4-(5-methyl-2-oxo-1H-pyridin-3-yl)butyl]carbamate
CID 171884635
tert-butyl N-[3,4-dihydroxy-4-(2-methyl-1H-imidazol-5-yl)butyl]carbamate
CID 171884245
tert-butyl N-[3,4-dihydroxy-4-(4-oxo-1H-pyridin-2-yl)butyl]carbamate
CID 171884346
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxyphenyl)butyl]carbamate
CID 171884279
tert-butyl N-[4-(6-chloro-4-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884554
N-[4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3,4-dihydroxybutyl]acetamide
CID 171883245
tert-butyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butyl]carbamate
CID 171884653
tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884388
tert-butyl N-[4-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884501
tert-butyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate
CID 171884353
tert-butyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171884677
tert-butyl N-[4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884674

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butyl]carbamate?
The IUPAC name of tert-butyl N-[3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butyl]carbamate (CID 171885038) is tert-butyl N-[3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butyl]carbamate is CC(C)(C)OC(=O)NCCC(O)C(O)c1[nH]nc2nc[nH]c(=O)c12.
What is the InChIKey of tert-butyl N-[3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butyl]carbamate?
The InChIKey is VWLKWKKKHJLFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O5/c1-14(2,3)24-13(23)15-5-4-7(20)10(21)9-8-11(19-18-9)16-6-17-12(8)22/h6-7,10,20-21H,4-5H2,1-3H3,(H,15,23)(H2,16,17,18,19,22).
What are the key properties of tert-butyl N-[3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butyl]carbamate?
tert-butyl N-[3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butyl]carbamate has a molecular weight of 339.35 g/mol, XLogP of -0.04, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butyl]carbamate is sourced from PubChem (CID 171885038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).