8018-9934 Screening compound: ethyl 6-[(8-bromo-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)methyl]-1-methyl-4-(3-nitrophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

8018-9934 Screening compound: ethyl 6-[(8-bromo-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)methyl]-1-methyl-4-(3-nitrophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
8018-9934 Screening compound: ethyl 6-[(8-bromo-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)methyl]-1-methyl-4-(3-nitrophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-9934
ethyl 6-[(8-bromo-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)methyl]-1-methyl-4-(3-nitrophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

8018-9934

Molecular Formula

C22H22BrN7O7 (C22 H22 BrN7 O7)

Compound Name

ethyl 6-[(8-bromo-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)methyl]-1-methyl-4-(3-nitrophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

IUPAC name

ethyl 6-[(8-bromo-13-dimethyl-26-dioxo-2367-tetrahydro-1H-purin-7-yl)methyl]-1-methyl-4-(3-nitrophenyl)-2-oxo-1234-tetrahydropyrimidine-5-carboxylate

SMILES

CCOC(C(C(c1cc([N+]([O-])=O)ccc1)N1)=C(Cn2c(Br)nc(N(C)C(N3C)=O)c2C3=O)N(C)C1=O)=O

InChI

InChI=1S/C22H22BrN7O7/c1-5-37-19(32)14-13(10-29-16-17(25-20(29)23)27(3)22(34)28(4)18(16)31)26(2)21(33)24-15(14)11-7-6-8-12(9-11)30(35)36/h6-9,15H,5,10H2,1-4H3,(H,24,33)/t15-/m1/s1

InChI Key

LQCQNSDUTUQFKR-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD09063545

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

576.36

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

14

Partition Coefficient, logP

2.514

Distribution Coefficient, logD

2.478

Water Solubility, LogSw

-2.92

Polar Surface Area

126.237

Acid Dissociation Constant (pKa)

8.47

Base Dissociation Constant (pKb)

0.96

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.80

8018-9934 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8018-9934 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-9934
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-9934
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 8018-9934 available by request