6-butyl-5-[[4-[2-[[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]oxysulfanyl-methylamino]phenyl]-3-(ethoxymethyl)phenyl]methyl]-1-methyl-4-oxopyrazolo[5,4-d]pyrimidine-3-carboxylic acid

C33H39N7O7S — CID 170592483

IUPAC6-butyl-5-[[4-[2-[[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]oxysulfanyl-methylamino]phenyl]-3-(ethoxymethyl)phenyl]methyl]-1-methyl-4-oxopyrazolo[5,4-d]pyrimidine-3-carboxylic acid
SMILESCCCCc1nc2c(c(C(=O)O)nn2C)c(=O)n1Cc1ccc(-c2ccccc2N(C)SON(O)c2noc(C)c2C)c(COCC)c1
InChIInChI=1S/C33H39N7O7S/c1-7-9-14-27-34-31-28(29(33(42)43)35-37(31)5)32(41)39(27)18-22-15-16-24(23(17-22)19-45-8-2)25-12-10-11-13-26(25)38(6)48-47-40(44)30-20(3)21(4)46-36-30/h10-13,15-17,44H,7-9,14,18-19H2,1-6H3,(H,42,43)
InChIKeyCBRXUWAEUXCNCF-UHFFFAOYSA-N
MW677.78 g/mol
LogP5.85
Rot. Bonds15

About 6-butyl-5-[[4-[2-[[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]oxysulfanyl-methylamino]phenyl]-3-(ethoxymethyl)phenyl]methyl]-1-methyl-4-oxopyrazolo[5,4-d]pyrimidine-3-carboxylic acid

6-butyl-5-[[4-[2-[[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]oxysulfanyl-methylamino]phenyl]-3-(ethoxymethyl)phenyl]methyl]-1-methyl-4-oxopyrazolo[5,4-d]pyrimidine-3-carboxylic acid (PubChem CID 170592483) has the molecular formula C33H39N7O7S and a molecular weight of 677.78 g/mol. Its IUPAC name is 6-butyl-5-[[4-[2-[[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]oxysulfanyl-methylamino]phenyl]-3-(ethoxymethyl)phenyl]methyl]-1-methyl-4-oxopyrazolo[5,4-d]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name6-butyl-5-[[4-[2-[[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]oxysulfanyl-methylamino]phenyl]-3-(ethoxymethyl)phenyl]methyl]-1-methyl-4-oxopyrazolo[5,4-d]pyrimidine-3-carboxylic acid
PubChem CID170592483
Molecular FormulaC33H39N7O7S
Molecular Weight677.78 g/mol
Exact Mass677.26
IUPAC Name6-butyl-5-[[4-[2-[[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]oxysulfanyl-methylamino]phenyl]-3-(ethoxymethyl)phenyl]methyl]-1-methyl-4-oxopyrazolo[5,4-d]pyrimidine-3-carboxylic acid
SMILESCCCCc1nc2c(c(C(=O)O)nn2C)c(=O)n1Cc1ccc(-c2ccccc2N(C)SON(O)c2noc(C)c2C)c(COCC)c1
InChIInChI=1S/C33H39N7O7S/c1-7-9-14-27-34-31-28(29(33(42)43)35-37(31)5)32(41)39(27)18-22-15-16-24(23(17-22)19-45-8-2)25-12-10-11-13-26(25)38(6)48-47-40(44)30-20(3)21(4)46-36-30/h10-13,15-17,44H,7-9,14,18-19H2,1-6H3,(H,42,43)
InChIKeyCBRXUWAEUXCNCF-UHFFFAOYSA-N
XLogP5.85
TPSA161.21 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500677.78
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-butyl-5-[[4-[2-[[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]oxysulfanyl-methylamino]phenyl]-3-(ethoxymethyl)phenyl]methyl]-1-methyl-4-oxopyrazolo[5,4-d]pyrimidine-3-carboxylic acid with MolForge

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Related Compounds

2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one;ethane
CID 170592144
[3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-2-propylimidazo[4,5-b]pyridin-5-yl]methanol
CID 170592334
5-[[2-butyl-4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidin-1-yl]methyl]-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]benzoic acid
CID 170592249
2-[4-[[5-(cyanomethyl)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
CID 170353612
ethyl 2-butyl-5-chloro-3-[[4-[2-[(4,5-dimethyl-1,2-thiazol-3-yl)-(2-methoxyethoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]imidazole-4-carboxylate
CID 175121133
2-[4-[[(4R)-2-butyl-4-ethyl-4-methyl-5-oxoimidazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 170416623
2-[4-[[2-butyl-4-ethyl-4-(2-methoxyethyl)-5-oxoimidazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
CID 170353584
2-[4-[(2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
CID 170353546
3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-5-ethyl-5-(2-fluoroethyl)-2-propylimidazol-4-one;ethane
CID 170592372
2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-8-(3-methylbutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592100
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[5-(morpholin-4-ylmethyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenesulfonamide
CID 170413576
2-[4-[[1-(2-chlorophenyl)-5-oxo-3-propyl-1,2,4-triazol-4-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 167442640

Frequently Asked Questions

What is the IUPAC name of 6-butyl-5-[[4-[2-[[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]oxysulfanyl-methylamino]phenyl]-3-(ethoxymethyl)phenyl]methyl]-1-methyl-4-oxopyrazolo[5,4-d]pyrimidine-3-carboxylic acid?
The IUPAC name of 6-butyl-5-[[4-[2-[[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]oxysulfanyl-methylamino]phenyl]-3-(ethoxymethyl)phenyl]methyl]-1-methyl-4-oxopyrazolo[5,4-d]pyrimidine-3-carboxylic acid (CID 170592483) is 6-butyl-5-[[4-[2-[[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]oxysulfanyl-methylamino]phenyl]-3-(ethoxymethyl)phenyl]methyl]-1-methyl-4-oxopyrazolo[5,4-d]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 6-butyl-5-[[4-[2-[[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]oxysulfanyl-methylamino]phenyl]-3-(ethoxymethyl)phenyl]methyl]-1-methyl-4-oxopyrazolo[5,4-d]pyrimidine-3-carboxylic acid?
The canonical SMILES for 6-butyl-5-[[4-[2-[[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]oxysulfanyl-methylamino]phenyl]-3-(ethoxymethyl)phenyl]methyl]-1-methyl-4-oxopyrazolo[5,4-d]pyrimidine-3-carboxylic acid is CCCCc1nc2c(c(C(=O)O)nn2C)c(=O)n1Cc1ccc(-c2ccccc2N(C)SON(O)c2noc(C)c2C)c(COCC)c1.
What is the InChIKey of 6-butyl-5-[[4-[2-[[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]oxysulfanyl-methylamino]phenyl]-3-(ethoxymethyl)phenyl]methyl]-1-methyl-4-oxopyrazolo[5,4-d]pyrimidine-3-carboxylic acid?
The InChIKey is CBRXUWAEUXCNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O7S/c1-7-9-14-27-34-31-28(29(33(42)43)35-37(31)5)32(41)39(27)18-22-15-16-24(23(17-22)19-45-8-2)25-12-10-11-13-26(25)38(6)48-47-40(44)30-20(3)21(4)46-36-30/h10-13,15-17,44H,7-9,14,18-19H2,1-6H3,(H,42,43).
What are the key properties of 6-butyl-5-[[4-[2-[[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]oxysulfanyl-methylamino]phenyl]-3-(ethoxymethyl)phenyl]methyl]-1-methyl-4-oxopyrazolo[5,4-d]pyrimidine-3-carboxylic acid?
6-butyl-5-[[4-[2-[[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]oxysulfanyl-methylamino]phenyl]-3-(ethoxymethyl)phenyl]methyl]-1-methyl-4-oxopyrazolo[5,4-d]pyrimidine-3-carboxylic acid has a molecular weight of 677.78 g/mol, XLogP of 5.85, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-5-[[4-[2-[[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]oxysulfanyl-methylamino]phenyl]-3-(ethoxymethyl)phenyl]methyl]-1-methyl-4-oxopyrazolo[5,4-d]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 170592483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).