8012-9072 Screening compound: 5-[2-({1,3-dimethyl-7-[(2-methylphenyl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetamido]-2-phenyl-2H-1,2,3-triazole-4-carboxamide

8012-9072 Screening compound: 5-[2-({1,3-dimethyl-7-[(2-methylphenyl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetamido]-2-phenyl-2H-1,2,3-triazole-4-carboxamide
8012-9072 Screening compound: 5-[2-({1,3-dimethyl-7-[(2-methylphenyl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetamido]-2-phenyl-2H-1,2,3-triazole-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-9072
5-[2-({1,3-dimethyl-7-[(2-methylphenyl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetamido]-2-phenyl-2H-1,2,3-triazole-4-carboxamide

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

8012-9072

Molecular Formula

C26H25N9O4S (C26 H25 N9 O4 S)

Compound Name

5-[2-({1,3-dimethyl-7-[(2-methylphenyl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetamido]-2-phenyl-2H-1,2,3-triazole-4-carboxamide

IUPAC name

5-[2-({13-dimethyl-7-[(2-methylphenyl)methyl]-26-dioxo-2367-tetrahydro-1H-purin-8-yl}sulfanyl)acetamido]-2-phenyl-2H-123-triazole-4-carboxamide

SMILES

Cc1c(Cn2c(SCC(Nc3nn(-c4ccccc4)nc3C(N)=O)=O)nc(N(C)C(N3C)=O)c2C3=O)cccc1

InChI

InChI=1S/C26H25N9O4S/c1-15-9-7-8-10-16(15)13-34-20-23(32(2)26(39)33(3)24(20)38)29-25(34)40-14-18(36)28-22-19(21(27)37)30-35(31-22)17-11-5-4-6-12-17/h4-12H,13-14H2,1-3H3,(H2,27,37)(H,28,31,36)

InChI Key

CLBZLZUJZVRLKZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03133816

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

559.61

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

13

Partition Coefficient, logP

3.003

Distribution Coefficient, logD

3.000

Water Solubility, LogSw

-3.16

Polar Surface Area

125.966

Acid Dissociation Constant (pKa)

9.53

Base Dissociation Constant (pKb)

1.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.20

References: we are preparing a list of scientific research reports with 8012-9072 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 8012-9072
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-9072
  • 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 8012-9072 available by request