methyl 3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butanoate

C10H12N4O5 — CID 171895787

IUPACmethyl 3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butanoate
SMILESCOC(=O)CC(O)C(O)c1[nH]nc2nc[nH]c(=O)c12
InChIInChI=1S/C10H12N4O5/c1-19-5(16)2-4(15)8(17)7-6-9(14-13-7)11-3-12-10(6)18/h3-4,8,15,17H,2H2,1H3,(H2,11,12,13,14,18)
InChIKeyOYXKNGIXHNUCPT-UHFFFAOYSA-N
MW268.23 g/mol
LogP-1.40
Rot. Bonds4

About methyl 3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butanoate

methyl 3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butanoate (PubChem CID 171895787) has the molecular formula C10H12N4O5 and a molecular weight of 268.23 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butanoate
PubChem CID171895787
Molecular FormulaC10H12N4O5
Molecular Weight268.23 g/mol
Exact Mass268.08
IUPAC Namemethyl 3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butanoate
SMILESCOC(=O)CC(O)C(O)c1[nH]nc2nc[nH]c(=O)c12
InChIInChI=1S/C10H12N4O5/c1-19-5(16)2-4(15)8(17)7-6-9(14-13-7)11-3-12-10(6)18/h3-4,8,15,17H,2H2,1H3,(H2,11,12,13,14,18)
InChIKeyOYXKNGIXHNUCPT-UHFFFAOYSA-N
XLogP-1.40
TPSA141.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 5-1.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl 3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butanoate with MolForge

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Related Compounds

tert-butyl N-[3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butyl]carbamate
CID 171885038
3-(4-azido-1,2-dihydroxybutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 171879662
methyl 3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanoate
CID 171894981
methyl 3,4-dihydroxy-4-(2-oxo-1H-pyrimidin-5-yl)butanoate
CID 171896646
2-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)acetic acid
CID 135767185
methyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
CID 114574111
methyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171895107
methyl 3,4-dihydroxy-4-(3-hydroxy-2-pyridinyl)butanoate
CID 171895095
methyl 3,4-dihydroxy-4-(1,3-thiazol-2-yl)butanoate
CID 171894979
methyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butanoate
CID 171895403
6-amino-5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)pyridine-3-carboxylic acid
CID 171895967
methyl 3,4-dihydroxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate
CID 171895954

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butanoate?
The IUPAC name of methyl 3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butanoate (CID 171895787) is methyl 3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butanoate.
What is the SMILES notation for methyl 3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butanoate?
The canonical SMILES for methyl 3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butanoate is COC(=O)CC(O)C(O)c1[nH]nc2nc[nH]c(=O)c12.
What is the InChIKey of methyl 3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butanoate?
The InChIKey is OYXKNGIXHNUCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O5/c1-19-5(16)2-4(15)8(17)7-6-9(14-13-7)11-3-12-10(6)18/h3-4,8,15,17H,2H2,1H3,(H2,11,12,13,14,18).
What are the key properties of methyl 3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butanoate?
methyl 3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butanoate has a molecular weight of 268.23 g/mol, XLogP of -1.40, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butanoate is sourced from PubChem (CID 171895787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).