8013-7803 Screening compound: 2-({7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)propanoic acid

8013-7803 Screening compound: 2-({7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)propanoic acid
8013-7803 Screening compound: 2-({7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-7803
2-({7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)propanoic acid

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

8013-7803

Molecular Formula

C18H17ClN4O6S (C18 H17 ClN4 O6 S)

Compound Name

2-({7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)propanoic acid

IUPAC name

n/a

SMILES

CC(C(O)=O)Sc1nc(N(C)C(N(C)C2=O)=O)c2n1Cc(cc1OCOc1c1)c1Cl

InChI

InChI=1S/C18H17ClN4O6S/c1-8(16(25)26)30-17-20-14-13(15(24)22(3)18(27)21(14)2)23(17)6-9-4-11-12(5-10(9)19)29-7-28-11/h4-5,8H,6-7H2,1-3H3,(H,25,26)/t8-/m0/s1

InChI Key

JYJNZKIFIWSZOD-QMMMGPOBSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.88

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.077

Distribution Coefficient, logD

-0.129

Water Solubility, LogSw

-3.10

Polar Surface Area

88.810

Acid Dissociation Constant (pKa)

4.19

Base Dissociation Constant (pKb)

2.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

References: we are preparing a list of scientific research reports with 8013-7803 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-7803?
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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-7803
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-7803
  • 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 8013-7803 available by request